Molecule card · MolClass #15137
2075211
2075211: 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
- 15137
- InChIKey
- TYEPSBHUPVRWHA-UHFFFAOYSA-N
- Canonical SMILES
- CC2NCC(CSc1nccc(O)n1)C(CO)C2(O)
- Standard InChI
- InChI=1S/C12H13N3O3S/c1-7-11(18)9(5-16)8(4-14-7)6-19-12-13-3-2-10(17)15-12/h2-4,16,18H,5-6H2,1H3,(H,13,15,17)
- Stored Murcko scaffold
- n1cccc(c1)CSc2ncccn2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 279.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.947
- 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 · 2075211