Molecule card · MolClass #52101
4256782
4256782: 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
- 4256782Mitochondrial Fusion · compound_name
- MolClass ID
- 52101
- InChIKey
- PBEOFIDUOHTEBE-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c2nc(nc(c2(c1))N3CC(C)OC(C)C3)C(F)(F)F
- Standard InChI
- InChI=1S/C17H20F3N3O/c1-9-5-10(2)14-13(6-9)15(22-16(21-14)17(18,19)20)23-7-11(3)24-12(4)8-23/h5-6,11-12H,7-8H2,1-4H3
- Stored Murcko scaffold
- n1cnc(c2ccccc12)N3CCOCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.356 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.338
- 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 · 4256782