Molecule card · MolClass #44360
22406691
22406691: 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
- 22406691Mitochondrial Fusion · compound_name
- MolClass ID
- 44360
- InChIKey
- XABXHDIZVWKSEZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1cc(ccc1n3cnc2ccccc23)C(F)(F)F)c4ccccc4
- Standard InChI
- InChI=1S/C21H14F3N3O/c22-21(23,24)15-10-11-19(27-13-25-16-8-4-5-9-18(16)27)17(12-15)26-20(28)14-6-2-1-3-7-14/h1-13H,(H,26,28)
- Stored Murcko scaffold
- n1cn(c2ccccc12)-c3ccccc3N[CH]c4ccccc4
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.
- 22408743#46452
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 381.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.083
- 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 · 22406691