Molecule card · MolClass #92582
AZM591
AZM591: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 92582
- InChIKey
- XVYNBKCSKMXDGF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1csc2CCCCc12)N3CCCCC3
- Standard InChI
- InChI=1S/C14H19NOS/c16-14(15-8-4-1-5-9-15)12-10-17-13-7-3-2-6-11(12)13/h10H,1-9H2
- Stored Murcko scaffold
- s1cc([CH]N2CCCCC2)c3c1CCCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 249.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.393
- 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 · AZM591