Molecule card · MolClass #51357
14745313
14745313: 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
- 14745313Mitochondrial Fusion · compound_name
- MolClass ID
- 51357
- InChIKey
- CEJCWSSONXZJPX-UHFFFAOYSA-O
- Canonical SMILES
- C[N+]1(CCN(CC1)C(=O)c2ccco2)CC(=O)Nc3ccc(F)cc3
- Standard InChI
- InChI=1S/C18H20FN3O3/c1-22(13-17(23)20-15-6-4-14(19)5-7-15)10-8-21(9-11-22)18(24)16-3-2-12-25-16/h2-7,12H,8-11,13H2,1H3/p+1
- Stored Murcko scaffold
- o1cccc1[CH]N2CC[NH+](C[CH]Nc3ccccc3)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.
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.62
- 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 · 14745313