Molecule card · MolClass #42639
7970358
7970358: 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
- 7970358Mitochondrial Fusion · compound_name
- MolClass ID
- 42639
- InChIKey
- NKEVPEVNUAZMKO-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C=C(NC(=O)c1ccccc1C(F)(F)F)N(C)C2(=O)
- Standard InChI
- InChI=1S/C14H12F3N3O3/c1-19-10(7-11(21)20(2)13(19)23)18-12(22)8-5-3-4-6-9(8)14(15,16)17/h3-7H,1-2H3,(H,18,22)
- Stored Murcko scaffold
- n1cnc(cc1)N[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.259 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.797
- 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 · 7970358