Molecule card · MolClass #53653
SEW 03567
SEW 03567: 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 03567Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 53653
- InChIKey
- ZOOLZPGXPZVKAB-QINSGFPZSA-N
- Canonical SMILES
- N#CC(c1ccccc1)=C(Oc2ccc(cc2Cl)Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C16H8Cl2F3NO/c17-11-6-7-14(13(18)8-11)23-15(16(19,20)21)12(9-22)10-4-2-1-3-5-10/h1-8H/b15-12-
- Stored Murcko scaffold
- O(C=Cc1ccccc1)c2ccccc2
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.
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
- 33.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 358.142 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.907
- 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 03567