Molecule card · MolClass #37241
24806694
24806694: 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
- 24806694Mitochondrial Fusion · compound_name
- MolClass ID
- 37241
- InChIKey
- PWCLNUBXSVGDHM-UHFFFAOYSA-N
- Canonical SMILES
- CCCNC(=O)Cn2nc(c1CCCc12)C(F)(F)F
- Standard InChI
- InChI=1S/C12H16F3N3O/c1-2-6-16-10(19)7-18-9-5-3-4-8(9)11(17-18)12(13,14)15/h2-7H2,1H3,(H,16,19)
- Stored Murcko scaffold
- n1cc2c([nH]1)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.
- 14726135#37289
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 46.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.655
- 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 · 24806694