Molecule card · MolClass #3202
538-74-9
538-74-9: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 3202
- InChIKey
- LUFPJJNWMYZRQE-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CSCc2ccccc2
- Standard InChI
- InChI=1S/C14H14S/c1-3-7-13(8-4-1)11-15-12-14-9-5-2-6-10-14/h1-10H,11-12H2
- Stored Murcko scaffold
- S(Cc1ccccc1)Cc2ccccc2
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
- 0
- 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
- 25.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 214.328 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.201
- 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.
Toxicity Benchmark
Dataset #5 · 538-74-9
Ames Categorization
Dataset #6 · 538-74-9