Molecule card · MolClass #81112
PD 00103
PD 00103: 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
- PD 00103Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81112
- InChIKey
- XWEDWTPGRYTJFW-FMIVXFBMSA-N
- Canonical SMILES
- N#CC(=Cc1ccc(cc1)C(F)(F)F)c2ccccn2
- Standard InChI
- InChI=1S/C15H9F3N2/c16-15(17,18)13-6-4-11(5-7-13)9-12(10-19)14-3-1-2-8-20-14/h1-9H/b12-9+
- Stored Murcko scaffold
- n1ccccc1C=Cc2ccccc2
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.
- LOPAC 01229#1089
- SIB 1893#2076
- 1920019#13438
- 26664822#34737
- 22408783#50005
- N#CC(=Cc1ccc(C(F)(F)F)cc1)c1ccccn1#151815
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 274.241 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.637
- 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 · PD 00103