Molecule card · MolClass #42725
853343
853343: 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
- 853343Mitochondrial Fusion · compound_name
- MolClass ID
- 42725
- InChIKey
- IHMFMCJSBYFQAZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn2nc(c1CCCCc12)C(F)(F)F)NCc3ccco3
- Standard InChI
- InChI=1S/C15H16F3N3O2/c16-15(17,18)14-11-5-1-2-6-12(11)21(20-14)9-13(22)19-8-10-4-3-7-23-10/h3-4,7H,1-2,5-6,8-9H2,(H,19,22)
- Stored Murcko scaffold
- n1cc2c(n1C[CH]NCc3occc3)CCCC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.126
- 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 · 853343