Molecule card · MolClass #92246

AZM238

AZM238: 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: 92246
InChIKey: AHTURLVFIJHCLS-UHFFFAOYSA-N
Canonical SMILES: Cc3cccc(C)c3(NC(=O)C(NC(=O)c1ccccc1(O))c2ccc(C)s2)
Standard InChI: InChI=1S/C22H22N2O3S/c1-13-7-6-8-14(2)19(13)23-22(27)20(18-12-11-15(3)28-18)24-21(26)16-9-4-5-10-17(16)25/h4-12,20,25H,1-3H3,(H,23,27)(H,24,26)
Stored Murcko scaffold: s1cccc1C([CH]Nc2ccccc2)N[CH]c3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 394.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.557; 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 · AZM238