Molecule card · MolClass #49954
22410951
22410951: 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
- 22410951Mitochondrial Fusion · compound_name
- MolClass ID
- 49954
- InChIKey
- GHIGMJOJXPOGLB-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1n2c4ccc(cc4(nc2SCC(=O)c3ccc(O)cc3(O)))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C22H17N3O6S/c1-31-21-5-3-2-4-18(21)24-17-9-6-13(25(29)30)10-16(17)23-22(24)32-12-20(28)15-8-7-14(26)11-19(15)27/h2-11,26-27H,12H2,1H3
- Stored Murcko scaffold
- n1c(SC[CH]c2ccccc2)n(-c3ccccc3)c4ccccc14
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 153.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.454 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.459
- 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 · 22410951