Molecule card · MolClass #80714
SEW 05298
SEW 05298: 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 05298Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80714
- InChIKey
- UJXZCHUIGOGYDK-XYOKQWHBSA-N
- Canonical SMILES
- COc1ccc(cc1)C=C2CSc3ccc(F)cc3(C2(=O))
- Standard InChI
- InChI=1S/C17H13FO2S/c1-20-14-5-2-11(3-6-14)8-12-10-21-16-7-4-13(18)9-15(16)17(12)19/h2-9H,10H2,1H3/b12-8+
- 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 05288#62916
- 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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.044
- 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 05298