Molecule card · MolClass #92189

AZM176

AZM176: 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: 92189
InChIKey: HSGYYWSMLDCHQO-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN4C(=O)N(C)C(=O)c3cn(Cc2cccc1ccccc12)cc34
Standard InChI: InChI=1S/C22H23N3O2/c1-15(2)11-25-20-14-24(13-19(20)21(26)23(3)22(25)27)12-17-9-6-8-16-7-4-5-10-18(16)17/h4-10,13-15H,11-12H2,1-3H3
Stored Murcko scaffold: n1cnc2cn(cc2c1)Cc3cccc4ccccc43

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 45.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 361.438 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.322; 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 · AZM176