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The topological indices are reported to be very useful in various QSPR studies as these indices can be utilized as a tool to predict the physicochemical properties of a diverse set of chemical compounds. The objective of this communication is twofold. First, to introduce some neighborhood degree sum‐based topological indices and perform a comparative QSPR analysis of the indices with their corresponding degree‐based topological indices to analyze the usefulness of the new indices. Second, to investigate isomer discrimination ability of the newly defined indices on the basis of degeneracy test. Neighborhood degree sum‐based topological indices not only consider the degree of each atom in the molecule but also the degrees of its neighboring atoms. Moreover, these indices are expected to provide information about how connected and dense the neighborhoods of atoms are within the molecule. In this study, we observe that the proposed neighborhood degree sum‐based topological indices exhibit better correlation with some physicochemical properties of Octane Isomers and 66 alkanes as compared to their corresponding degree‐based topological indices. Also, the supremacy in terms of sensitivity of the neighbourhood degree sum‐based topological indices as compared to the classical degree‐based ones is established. [ABSTRACT FROM AUTHOR]