Molecule card · MolClass #92194

AZM181

AZM181: 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: 92194
InChIKey: FIDWUJWRKJJJLL-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(CCOCCNS(=O)(=O)CCCNCCc1ccc(O)c2nc(O)sc12)cc3
Standard InChI: InChI=1S/C23H31N3O5S2/c1-17-3-5-18(6-4-17)10-14-31-15-13-25-33(29,30)16-2-11-24-12-9-19-7-8-20(27)21-22(19)32-23(28)26-21/h3-8,24-25,27H,2,9-16H2,1H3,(H,26,28)
Stored Murcko scaffold: n1csc2c1cccc2CCNCCCSNCCOCCc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 157.4 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.405; 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 · AZM181