Molecule card · MolClass #92602

AZM612

AZM612: 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: 92602
InChIKey: XSLRDELRVIJSAN-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c1ccc(cc1)c2ccc(c(c2)C(=O)NCC45(CC3CC(CC(C3)C4)C5))Cl
Standard InChI: InChI=1S/C25H26ClNO3/c26-22-6-5-20(18-1-3-19(4-2-18)24(29)30)10-21(22)23(28)27-14-25-11-15-7-16(12-25)9-17(8-15)13-25/h1-6,10,15-17H,7-9,11-14H2,(H,27,28)(H,29,30)
Stored Murcko scaffold: c1ccc(cc1)-c2cccc([CH]NCC34CC5CC(CC(C5)C3)C4)c2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 66.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.933 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.288; 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 · AZM612