Molecule card · MolClass #92268
AZM261
AZM261: 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
- 92268
- InChIKey
- GSONSIPOXDCBQT-UHFFFAOYSA-N
- Canonical SMILES
- [H]n1c3ccccc3(nc1SCc2cc(ccn2)OC)
- Standard InChI
- InChI=1S/C14H13N3OS/c1-18-11-6-7-15-10(8-11)9-19-14-16-12-4-2-3-5-13(12)17-14/h2-8H,9H2,1H3,(H,16,17)
- Stored Murcko scaffold
- n1ccccc1CSc2nc3ccccc3[nH]2
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.
- LOPAC 01013#644
- Omeprazole#1701
- Lansoprazole#1931
- LANSOPRAZOLE#2342
- 3883#9716
- HMDB05026#24158
- 56422192#30247
- 855576#37848
- 855954#40628
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 76.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 271.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.266
- 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 · AZM261