Molecule card · MolClass #48376
853379
853379: 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
- 853379Mitochondrial Fusion · compound_name
- MolClass ID
- 48376
- InChIKey
- LIAUZCMUYFSFAZ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn2nc(c1CCCc12)C(F)(F)F)N3CCN(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C19H21F3N4O/c20-19(21,22)18-15-7-4-8-16(15)26(23-18)13-17(27)25-11-9-24(10-12-25)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2
- Stored Murcko scaffold
- n1cc2c(n1C[CH]N3CCN(c4ccccc4)CC3)CCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 378.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.947
- 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 · 853379