Molecule card · MolClass #80849
BTB 06877
BTB 06877: 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
- BTB 06877Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80849
- InChIKey
- UNPJAGUQYSCNGH-AWQFTUOYSA-N
- Canonical SMILES
- CC(=NOC(=O)Nc1ccc(cc1)Cl)c2ccc(F)c(F)c2
- Standard InChI
- InChI=1S/C15H11ClF2N2O2/c1-9(10-2-7-13(17)14(18)8-10)20-22-15(21)19-12-5-3-11(16)4-6-12/h2-8H,1H3,(H,19,21)/b20-9+
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=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.
- SEW 03768#53574
- SPB 03034#80764
- CC(=NOC(=O)Nc1ccc(Cl)cc1)c1ccc(F)c(F)c1#151766
- Fc1ccc(cc1)C=NOC(=O)Nc1cccc(Cl)c1#153287
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
- 50.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.71 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.757
- 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 · BTB 06877