Molecule card · MolClass #15975
1525092
1525092: 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
- 15975
- InChIKey
- PKFNSXALROMBRG-UHFFFAOYSA-N
- Canonical SMILES
- Cn1ccnc1SCC(=O)c2ccc(O)c(O)c2
- Standard InChI
- InChI=1S/C12H12N2O3S/c1-14-5-4-13-12(14)18-7-11(17)8-2-3-9(15)10(16)6-8/h2-6,15-16H,7H2,1H3
- Stored Murcko scaffold
- n1cc[nH]c1SC[CH]c2ccccc2
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.
- 4241378#52210
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.4
- 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 · 1525092