Molecule card · MolClass #42536
7971773
7971773: 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
- 7971773Mitochondrial Fusion · compound_name
- MolClass ID
- 42536
- InChIKey
- NKHSXHGDVZYUMV-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(=O)C=C(NC(=O)c1ccc(F)c(F)c1)N(C)C2(=O)
- Standard InChI
- InChI=1S/C13H11F2N3O3/c1-17-10(6-11(19)18(2)13(17)21)16-12(20)7-3-4-8(14)9(15)5-7/h3-6H,1-2H3,(H,16,20)
- 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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.242 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.194
- 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 · 7971773