Molecule card · MolClass #81336
SEW 03758
SEW 03758: 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 03758Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81336
- InChIKey
- COQDTRCQPZBWOC-LSFURLLWSA-N
- Canonical SMILES
- FC(F)(F)c1ccc(cc1)C=NNc2ccc(cc2)C(F)(F)F
- Standard InChI
- InChI=1S/C15H10F6N2/c16-14(17,18)11-3-1-10(2-4-11)9-22-23-13-7-5-12(6-8-13)15(19,20)21/h1-9,23H/b22-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 24.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.191
- 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 03758