Molecule card · MolClass #92830

AZM850

AZM850: 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: 92830
InChIKey: PYOYGEPMAQZLDH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)Nc3c(cnn3(c2ccccc2))C(=O)NC4CCCCC4
Standard InChI: InChI=1S/C23H26N4O3S/c1-17-12-14-20(15-13-17)31(29,30)26-22-21(23(28)25-18-8-4-2-5-9-18)16-24-27(22)19-10-6-3-7-11-19/h3,6-7,10-16,18,26H,2,4-5,8-9H2,1H3,(H,25,28)
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.

AZM855#92835
AZM856#92836
AZM860#92840

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: 438.544 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.365; 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 · AZM850