Due to many fold applications in the field of engineering and science, nowadays bimetallic nanoalloy clusters are extensively popular. A deep insight is required to explore the properties of such compounds. Among such nanoclusters, the compound formed between Ag and Au has gained a considerable interest because they possess unique optical, electronic and magnetic, and mechanical properties, which have extensive application in the field of radiation medicine, biophysics, and nanoscience. Density functional theory (DFT) is a new paradigm of quantum mechanics to study the electronic properties of materials. Recently, conceptual DFT-based descriptors have been turned to the indispensable tools for studying the experimental properties of compounds. In this venture, we have analyzed the experimental properties of the Ag–Au_n (n = 1–7) nanoalloy clusters invoking DFT methodology. A nice correlation has been made between properties of aforesaid nanoclusters with our evaluated theoretical descriptors. This study is probably the first attempt to establish such type of correlation.