Molecule card · MolClass #55523
DP 02039
DP 02039: 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
- DP 02039Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 55523
- InChIKey
- NIIXFWLTPFIGCL-GIJQJNRQSA-N
- Canonical SMILES
- Oc2ccccc2(C=NNc1cccc(c1)C(F)(F)F)
- Standard InChI
- InChI=1S/C14H11F3N2O/c15-14(16,17)11-5-3-6-12(8-11)19-18-9-10-4-1-2-7-13(10)20/h1-9,19-20H/b18-9+
- 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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.246 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.86
- 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 · DP 02039