Molecule card · MolClass #40461
4259478
4259478: 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
- 4259478Mitochondrial Fusion · compound_name
- MolClass ID
- 40461
- InChIKey
- AINGHSQOUYDHAH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1cccnc1)N3C2C=CC(C2)C3(C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C14H10F6N2O/c15-13(16,17)12(14(18,19)20)9-3-4-10(6-9)22(12)11(23)8-2-1-5-21-7-8/h1-5,7,9-10H,6H2
- Stored Murcko scaffold
- n1cccc(c1)[CH]N2CC3C=CC2C3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.233 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.867
- 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 · 4259478