Molecule card · MolClass #80695
SEW 01818
SEW 01818: 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
- Imported compound names
- SEW 01818Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80695
- InChIKey
- NUYRGKLFMDRVBG-SOFGYWHQSA-N
- Canonical SMILES
- CN(C)C=C1CSc2ccc(cc2(C1(=O)))Cl
- Standard InChI
- InChI=1S/C12H12ClNOS/c1-14(2)6-8-7-16-11-4-3-9(13)5-10(11)12(8)15/h3-6H,7H2,1-2H3/b8-6+
- Stored Murcko scaffold
- S1c2ccccc2[CH][CH]C1
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.
- CN(C)C=C1CSc2ccc(Cl)cc2C1=O#150870
- CN(C)C=C1CSc2ccc(F)cc2C1=O#154885
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.749 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.171
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 01818