Molecule card · MolClass #92840

AZM860

AZM860: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 92840
InChIKey: AYPVPRGQTUGNOF-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc3c(cnn3(c2ccccc2))C(=O)NC4CCCCC4(C)
Standard InChI: InChI=1S/C24H28N4O3S/c1-17-12-14-20(15-13-17)32(30,31)27-23-21(16-25-28(23)19-9-4-3-5-10-19)24(29)26-22-11-7-6-8-18(22)2/h3-5,9-10,12-16,18,22,27H,6-8,11H2,1-2H3,(H,26,29)
Stored Murcko scaffold: n1cc([CH]NC2CCCCC2)c(NSc3ccccc3)n1-c4ccccc4

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

AZM850#92830
AZM855#92835
AZM856#92836

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.571 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.662; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM860