Molecule card · MolClass #44948
22403843
22403843: 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
- 22403843Mitochondrial Fusion · compound_name
- MolClass ID
- 44948
- InChIKey
- UXNQTKAFRQATBS-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSc1cccc[n+]1([O-]))Nc2cc3C(=O)c4ccccc4(C(=O)c3(cc2Cl))
- Standard InChI
- InChI=1S/C21H13ClN2O4S/c22-16-9-14-15(21(27)13-6-2-1-5-12(13)20(14)26)10-17(16)23-18(25)11-29-19-7-3-4-8-24(19)28/h1-10H,11H2,(H,23,25)
- Stored Murcko scaffold
- S(c1cccc[nH+]1)C[CH]Nc2ccc3cc4ccccc4cc3c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 115.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 424.859 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.347
- 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 · 22403843