Molecule card · MolClass #92239

AZM229

AZM229: 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: 92239
InChIKey: BIGMDHWABCUPQT-UHFFFAOYSA-N
Canonical SMILES: [H]n2ncc1cc(ccc12)NC(=O)CC45(CC3CC(CC(C3)C4)C5)
Standard InChI: InChI=1S/C19H23N3O/c23-18(21-16-1-2-17-15(6-16)11-20-22-17)10-19-7-12-3-13(8-19)5-14(4-12)9-19/h1-2,6,11-14H,3-5,7-10H2,(H,20,22)(H,21,23)
Stored Murcko scaffold: n1cc2cc(ccc2[nH]1)N[CH]CC34CC5CC(CC(C5)C3)C4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 57.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 309.406 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.549; 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 · AZM229