Molecule card · MolClass #47351
24812965
24812965: 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
- 24812965Mitochondrial Fusion · compound_name
- MolClass ID
- 47351
- InChIKey
- IASQHNJMYXPWGR-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(CNC(=O)CSc1ccsc1[N+](=O)[O-])
- Standard InChI
- InChI=1S/C14H14N2O4S2/c1-20-11-5-3-2-4-10(11)8-15-13(17)9-22-12-6-7-21-14(12)16(18)19/h2-7H,8-9H2,1H3,(H,15,17)
- Stored Murcko scaffold
- s1ccc(SC[CH]NCc2ccccc2)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.
- 24823270#42646
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 338.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.575
- 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 · 24812965