Molecule card · MolClass #93037

AZM1059

AZM1059: 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: 93037
InChIKey: BZYGSSOTQLPQLM-UHFFFAOYSA-N
Canonical SMILES: COc2ccc3nc(NC(=O)CCc1ccc(OC)c(c1)OC)sc3(c2)
Standard InChI: InChI=1S/C19H20N2O4S/c1-23-13-6-7-14-17(11-13)26-19(20-14)21-18(22)9-5-12-4-8-15(24-2)16(10-12)25-3/h4,6-8,10-11H,5,9H2,1-3H3,(H,20,21,22)
Stored Murcko scaffold: n1c(sc2ccccc12)N[CH]CCc3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.36; 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 · AZM1059