Molecule card · MolClass #42886
7966897
7966897: 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
- 7966897Mitochondrial Fusion · compound_name
- MolClass ID
- 42886
- InChIKey
- BTFYBIRTPUEOEM-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1ccn(n1)c2nc(cc(n2)C(F)(F)F)c3ccco3
- Standard InChI
- InChI=1S/C15H11F3N4O3/c1-2-24-13(23)9-5-6-22(21-9)14-19-10(11-4-3-7-25-11)8-12(20-14)15(16,17)18/h3-8H,2H2,1H3
- Stored Murcko scaffold
- n1ccc(nc1-n2nccc2)-c3occc3
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.
- 24785458#40509
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.269 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.618
- 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.
Mitochondrial Fusion
Dataset #19 · 7966897