Molecule card · MolClass #92388

AZM386

AZM386: 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: 92388
InChIKey: QPZCNPOQSRZYOA-UHFFFAOYSA-N
Canonical SMILES: Cc2c(c1cc(ccc1n2(CC(=O)O))c3ccccc3)Sc4ccc(cc4)Cl
Standard InChI: InChI=1S/C23H18ClNO2S/c1-15-23(28-19-10-8-18(24)9-11-19)20-13-17(16-5-3-2-4-6-16)7-12-21(20)25(15)14-22(26)27/h2-13H,14H2,1H3,(H,26,27)
Stored Murcko scaffold: S(c1ccccc1)c2c[nH]c3ccc(cc23)-c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 407.914 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.809; 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 · AZM386