Molecule card · MolClass #43646
24827022
24827022: 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
- 24827022Mitochondrial Fusion · compound_name
- MolClass ID
- 43646
- InChIKey
- PVHFOEZWDXSARU-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc(OCC(=O)c1ccc(Cl)s1)c(n2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C12H9ClN2O4S/c1-7-2-3-9(12(14-7)15(17)18)19-6-8(16)10-4-5-11(13)20-10/h2-5H,6H2,1H3
- Stored Murcko scaffold
- n1cccc(OC[CH]c2sccc2)c1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.73 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.29
- 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 · 24827022