Molecule card · MolClass #51593
14735586
14735586: 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
- 14735586Mitochondrial Fusion · compound_name
- MolClass ID
- 51593
- InChIKey
- BJGSHJCBKOQDNT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CCN(CC2)CC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl
- Standard InChI
- InChI=1S/C20H21ClF3N3O2/c1-29-18-5-3-2-4-17(18)27-10-8-26(9-11-27)13-19(28)25-14-6-7-16(21)15(12-14)20(22,23)24/h2-7,12H,8-11,13H2,1H3,(H,25,28)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CN2CCN(c3ccccc3)CC2
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.
- 22406121#50144
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.849 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.194
- 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 · 14735586