Molecule card · MolClass #15312
2075123
2075123: 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
- 15312
- InChIKey
- AAZOEMBGBPTFFC-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(nc(n1)c2csc(C)n2)N(C)C
- Standard InChI
- InChI=1S/C12H16N4OS/c1-8-13-10(7-18-8)12-14-9(6-17-4)5-11(15-12)16(2)3/h5,7H,6H2,1-4H3
- Stored Murcko scaffold
- n1cscc1-c2ncccn2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.336
- 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.
Auto-fluorescence Prediction
Dataset #13 · 2075123