Molecule card · MolClass #92496
AZM499
AZM499: 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
- 92496
- InChIKey
- ITRDTWBRIGTAOE-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCC1CCCCC1)c2c3cccnc3(ccc2Cl)
- Standard InChI
- InChI=1S/C17H19ClN2O/c18-14-8-9-15-13(7-4-10-19-15)16(14)17(21)20-11-12-5-2-1-3-6-12/h4,7-10,12H,1-3,5-6,11H2,(H,20,21)
- Stored Murcko scaffold
- n1cccc2c1cccc2[CH]NCC3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.799 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.597
- 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 · AZM499