Molecule card · MolClass #41593
14729268
14729268: 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
- 14729268Mitochondrial Fusion · compound_name
- MolClass ID
- 41593
- InChIKey
- CLKZQDXXVOOXTH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1CC1)C=3CC(CNc2ncc(cc2Cl)C(F)(F)F)ON=3
- Standard InChI
- InChI=1S/C14H14ClF3N4O2/c15-10-3-7(14(16,17)18)5-19-12(10)20-6-9-4-11(22-24-9)13(23)21-8-1-2-8/h3,5,8-9H,1-2,4,6H2,(H,19,20)(H,21,23)
- Stored Murcko scaffold
- N=1OC(CNc2ncccc2)CC1[CH]NC3CC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 362.735 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.883
- 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 · 14729268