Molecule card · MolClass #62916
SEW 05288
SEW 05288: 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 05288Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 62916
- InChIKey
- JCZHTZRHTXQQRS-MDWZMJQESA-N
- Canonical SMILES
- Cc1ccc(cc1)C=C2CSc3ccc(F)cc3(C2(=O))
- Standard InChI
- InChI=1S/C17H13FOS/c1-11-2-4-12(5-3-11)8-13-10-20-16-7-6-14(18)9-15(16)17(13)19/h2-9H,10H2,1H3/b13-8+
- Stored Murcko scaffold
- S1c2ccccc2[CH]C(=Cc3ccccc3)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.
- SEW 05298#80714
- Cc1ccc(C=C2CSc3ccc(F)cc3C2=O)cc1#150876
- COc1ccc(C=C2CSc3ccc(F)cc3C2=O)cc1#150877
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.566
- 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 05288