Molecule card · MolClass #17332
1926945
1926945: 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
- 17332
- InChIKey
- ZXZDQOVTGVYITO-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)nc(n1)SCC(=O)c2cccs2
- Standard InChI
- InChI=1S/C12H12N2OS2/c1-8-6-9(2)14-12(13-8)17-7-10(15)11-4-3-5-16-11/h3-6H,7H2,1-2H3
- Stored Murcko scaffold
- n1cccnc1SC[CH]c2sccc2
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
- 1
- 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
- 96.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.138
- 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 · 1926945