Molecule card · MolClass #46930
24830803
24830803: 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
- 24830803Mitochondrial Fusion · compound_name
- MolClass ID
- 46930
- InChIKey
- JZZOZDSYDXLBSN-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(OC(=O)c1ccco1)=C(C(=O)O2)Sc3ccccc3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H11NO7S/c1-10-9-13(25-16(19)12-6-4-8-23-12)15(17(20)24-10)26-14-7-3-2-5-11(14)18(21)22/h2-9H,1H3
- Stored Murcko scaffold
- O1C=CC(O[CH]c2occc2)=C(Sc3ccccc3)[CH]1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.223
- 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 · 24830803