Molecule card · MolClass #71368
5277481
5277481: 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
- 71368
- InChIKey
- PMCZITMCECKPEM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2c(N)c(C(N)=O)sc2(n1)
- Standard InChI
- InChI=1S/C9H9N3OS/c1-4-2-3-5-6(10)7(8(11)13)14-9(5)12-4/h2-3H,10H2,1H3,(H2,11,13)
- Stored Murcko scaffold
- n1cccc2ccsc12
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.398
- 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 · AZM38