Molecule card · MolClass #39735
22412536
22412536: 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
- 22412536Mitochondrial Fusion · compound_name
- MolClass ID
- 39735
- InChIKey
- RABHESGTEPMYLK-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc(nn2(CC(=O)N1N=C(CC1(O)(C(F)F))C(F)F))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H11F4N5O4/c1-5-2-7(20(23)24)17-18(5)4-8(21)19-11(22,10(14)15)3-6(16-19)9(12)13/h2,9-10,22H,3-4H2,1H3
- Stored Murcko scaffold
- n1cccn1C[CH]N2N=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.
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.944
- 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 · 22412536