Molecule card · MolClass #35662
22412649
22412649: 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
- 22412649Mitochondrial Fusion · compound_name
- MolClass ID
- 35662
- InChIKey
- NMQZLFDQZCKUJV-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CCC1(CN(CC(=O)O)CC2(C1)[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C11H15N3O6/c1-8-2-3-10(13(17)18)5-11(8,14(19)20)7-12(6-10)4-9(15)16/h2H,3-7H2,1H3,(H,15,16)
- Stored Murcko scaffold
- C1=CC2CNCC(C1)C2
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
- 3
- 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
- 126.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -2.484
- 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 · 22412649