Molecule card · MolClass #42794
22412685
22412685: 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
- 22412685Mitochondrial Fusion · compound_name
- MolClass ID
- 42794
- InChIKey
- ZZGFGJTYPAKNHP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn2nc(cc2(C1CC1))C(F)(F)F)Nc3ccccc3(F)
- Standard InChI
- InChI=1S/C15H13F4N3O/c16-10-3-1-2-4-11(10)20-14(23)8-22-12(9-5-6-9)7-13(21-22)15(17,18)19/h1-4,7,9H,5-6,8H2,(H,20,23)
- Stored Murcko scaffold
- n1ccc(n1C[CH]Nc2ccccc2)C3CC3
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.
- 17386114#42747
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.277 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.818
- 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 · 22412685