Molecule card · MolClass #92278

AZM274

AZM274: 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: 92278
InChIKey: IRXOLTTWJWDBHT-UHFFFAOYSA-N
Canonical SMILES: Cc3ccccc3(CCOCCCS(=O)(=O)CCNCCc1ccc(O)c2nc(O)sc12)
Standard InChI: InChI=1S/C23H30N2O5S2/c1-17-5-2-3-6-18(17)10-14-30-13-4-15-32(28,29)16-12-24-11-9-19-7-8-20(26)21-22(19)31-23(27)25-21/h2-3,5-8,24,26H,4,9-16H2,1H3,(H,25,27)
Stored Murcko scaffold: n1csc2c1cccc2CCNCCSCCCOCCc3ccccc3

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.

AZM196#92209
AZM320#92323

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 478.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.012; 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 · AZM274