Molecule card · MolClass #45282
4241620
4241620: 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
- 4241620Mitochondrial Fusion · compound_name
- MolClass ID
- 45282
- InChIKey
- FCHZCTGNJJDKCV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NCCN1CCOCC1)NC2(Oc3ccccc3(O2))C(F)(F)F
- Standard InChI
- InChI=1S/C15H18F3N3O4/c16-14(17,18)15(24-11-3-1-2-4-12(11)25-15)20-13(22)19-5-6-21-7-9-23-10-8-21/h1-4H,5-10H2,(H2,19,20,22)
- Stored Murcko scaffold
- O1CCN(CC1)CCN[CH]NC2Oc3ccccc3O2
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.
- 3717456#41764
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 72.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 361.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.697
- 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 · 4241620