Molecule card · MolClass #80517
KM 04879
KM 04879: 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
- KM 04879Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80517
- InChIKey
- FZEHEKCRHULDBS-LPYMAVHISA-N
- Canonical SMILES
- N#CC(=NNc1ccccc1)C(=O)c2ccccc2(OC(F)(F)F)
- Standard InChI
- InChI=1S/C16H10F3N3O2/c17-16(18,19)24-14-9-5-4-8-12(14)15(23)13(10-20)22-21-11-6-2-1-3-7-11/h1-9,21H/b22-13+
- Stored Murcko scaffold
- N(=C[CH]c1ccccc1)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.
- 24819867#49179
- 24820117#49184
- 24820240#49190
- 24787965#49670
- 24783717#49760
- 17401405#51220
- KM 06944#80533
- N#CC(=NNc1ccccc1)C(=O)c1ccccc1OC(F)(F)F#150824
- N#CC(=NNc1ccc(F)cc1)C(=O)c1ccccc1#150828
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 333.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.192
- 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 · KM 04879