Molecule card · MolClass #92320

AZM317

AZM317: 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: 92320
InChIKey: JPGQURIKAYHUIV-UHFFFAOYSA-N
Canonical SMILES: OCCN1CCN(CC1)Cc6ccc5c(ccc(c5(NC(=O)CC34(CC2CC(CC(C2)C3)C4)))Cl)n6
Standard InChI: InChI=1S/C28H37ClN4O2/c29-24-3-4-25-23(2-1-22(30-25)18-33-7-5-32(6-8-33)9-10-34)27(24)31-26(35)17-28-14-19-11-20(15-28)13-21(12-19)16-28/h1-4,19-21,34H,5-18H2,(H,31,35)
Stored Murcko scaffold: n1c2cccc(N[CH]CC34CC5CC(CC(C5)C3)C4)c2ccc1CN6CCNCC6

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 497.073 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.922; 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 · AZM317