Molecule card · MolClass #92626
AZM636
AZM636: 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
- 92626
- InChIKey
- KQVTZYFUHDWJOQ-UHFFFAOYSA-N
- Canonical SMILES
- CC2CN(CCN2(Cc1cc(ccc1(OCC(=O)O))Cl))S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C20H23ClN2O5S/c1-15-12-23(29(26,27)18-5-3-2-4-6-18)10-9-22(15)13-16-11-17(21)7-8-19(16)28-14-20(24)25/h2-8,11,15H,9-10,12-14H2,1H3,(H,24,25)
- Stored Murcko scaffold
- S(c1ccccc1)N2CCN(Cc3ccccc3)CC2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 438.927 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.842
- 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 · AZM636