Molecule card · MolClass #35688
24805174
24805174: 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
- 24805174Mitochondrial Fusion · compound_name
- MolClass ID
- 35688
- InChIKey
- PCPAZZZWEYHKDO-UHFFFAOYSA-N
- Canonical SMILES
- OC1COC(C(O)C1(O))n3ccc2ccc(cc23)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C13H14N2O6/c16-10-6-21-13(12(18)11(10)17)14-4-3-7-1-2-8(15(19)20)5-9(7)14/h1-5,10-13,16-18H,6H2
- Stored Murcko scaffold
- O1CCCCC1n2ccc3ccccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.987
- 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 · 24805174