Molecule card · MolClass #41344
3716310
3716310: 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
- 3716310Mitochondrial Fusion · compound_name
- MolClass ID
- 41344
- InChIKey
- JPJKHBQYAJCTSB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C2(NC(=O)N(C)C(=O)N2(C))C(F)(F)F
- Standard InChI
- InChI=1S/C13H14F3N3O3/c1-18-10(20)17-12(13(14,15)16,19(2)11(18)21)8-4-6-9(22-3)7-5-8/h4-7H,1-3H3,(H,17,20)
- Stored Murcko scaffold
- [N]1[CH][N]C(N[CH]1)c2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.264 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.911
- 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 · 3716310