Molecule card · MolClass #92491

AZM493

AZM493: 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: 92491
InChIKey: PCRUOXHIZNFULE-UHFFFAOYSA-N
Canonical SMILES: COc4ccccc4(CN3C(=O)c1ccccc1C3(C(=O)NC2CCC(C)CC2))
Standard InChI: InChI=1S/C24H28N2O3/c1-16-11-13-18(14-12-16)25-23(27)22-19-8-4-5-9-20(19)24(28)26(22)15-17-7-3-6-10-21(17)29-2/h3-10,16,18,22H,11-15H2,1-2H3,(H,25,27)
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]c3ccccc3C2[CH]NC4CCCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.255; 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 · AZM493