Molecule card · MolClass #48094
17409968
17409968: 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
- 17409968Mitochondrial Fusion · compound_name
- MolClass ID
- 48094
- InChIKey
- VDHSTQYYHUDJEI-HEHNFIMWSA-N
- Canonical SMILES
- O=C(Nc1ccccc1)ON=C2CCCCC2c3ccc(cc3[N+](=O)[O-])[N+](=O)[O-]
- Standard InChI
- InChI=1S/C19H18N4O6/c24-19(20-13-6-2-1-3-7-13)29-21-17-9-5-4-8-15(17)16-11-10-14(22(25)26)12-18(16)23(27)28/h1-3,6-7,10-12,15H,4-5,8-9H2,(H,20,24)/b21-17+
- Stored Murcko scaffold
- N(O[CH]Nc1ccccc1)=C2CCCCC2c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.108
- 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 · 17409968