Molecule card · MolClass #45928
22408005
22408005: 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
- 22408005Mitochondrial Fusion · compound_name
- MolClass ID
- 45928
- InChIKey
- AFUDEFYYMWFPNZ-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1[N+](=O)[O-])C(=O)OC2CCOC2(=O)
- Standard InChI
- InChI=1S/C11H10N2O6/c12-7-2-1-6(5-8(7)13(16)17)10(14)19-9-3-4-18-11(9)15/h1-2,5,9H,3-4,12H2
- Stored Murcko scaffold
- O1[CH]C(O[CH]c2ccccc2)CC1
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.
- 49676069#34349
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.207 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.845
- 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 · 22408005