Molecule card · MolClass #50979
17411296
17411296: 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
- 17411296Mitochondrial Fusion · compound_name
- MolClass ID
- 50979
- InChIKey
- TVFXRJMEJSHIOO-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(c1ccc(cc1)Cl)(c2ncc(cc2Cl)C(F)(F)F)N3CCOCC3
- Standard InChI
- InChI=1S/C18H14Cl2F3N3O/c19-14-3-1-12(2-4-14)17(11-24,26-5-7-27-8-6-26)16-15(20)9-13(10-25-16)18(21,22)23/h1-4,9-10H,5-8H2
- Stored Murcko scaffold
- n1ccccc1C(c2ccccc2)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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.15 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 416.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.704
- 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 · 17411296