Molecule card · MolClass #92818
AZM837
AZM837: 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
- 92818
- InChIKey
- JESJFQSTKPDBFW-UHFFFAOYSA-N
- Canonical SMILES
- CCC(CC)NC(=O)c3cnn(c1ccccn1)c3(NS(=O)(=O)c2ccc(C)cc2)
- Standard InChI
- InChI=1S/C21H25N5O3S/c1-4-16(5-2)24-21(27)18-14-23-26(19-8-6-7-13-22-19)20(18)25-30(28,29)17-11-9-15(3)10-12-17/h6-14,16,25H,4-5H2,1-3H3,(H,24,27)
- Stored Murcko scaffold
- n1ccccc1-n2nccc2NSc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.522 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.612
- 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 · AZM837