Molecule card · MolClass #80934
DP 02040
DP 02040: 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 02040Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80934
- InChIKey
- WNBPCDNTLWHCBL-UFWORHAWSA-N
- Canonical SMILES
- Oc2ccc(cc2(C=NNc1cccc(c1)C(F)(F)F))Cl
- Standard InChI
- InChI=1S/C14H10ClF3N2O/c15-11-4-5-13(21)9(6-11)8-19-20-12-3-1-2-10(7-12)14(16,17)18/h1-8,20-21H/b19-8+
- 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
- 314.691 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.482
- 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 02040