Molecule card · MolClass #41085
857453
857453: 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
- 857453Mitochondrial Fusion · compound_name
- MolClass ID
- 41085
- InChIKey
- XZDJLQPOYUSHRN-UHFFFAOYSA-N
- Canonical SMILES
- CCC(NC(=O)Nn1cnnc1)(C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C8H9F6N5O/c1-2-6(7(9,10)11,8(12,13)14)17-5(20)18-19-3-15-16-4-19/h3-4H,2H2,1H3,(H2,17,18,20)
- Stored Murcko scaffold
- n1nc[nH]c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 71.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.181 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.59
- 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 · 857453