Molecule card · MolClass #50243
22402031
22402031: 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
- 22402031Mitochondrial Fusion · compound_name
- MolClass ID
- 50243
- InChIKey
- ULCBNBSCTBMEBL-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))S(=O)(=O)Nc4ccccc4(C(=O)Nc2nc(cs2)c3ccc(F)cc3)
- Standard InChI
- InChI=1S/C24H20FN3O5S2/c1-32-21-12-11-17(13-22(21)33-2)35(30,31)28-19-6-4-3-5-18(19)23(29)27-24-26-20(14-34-24)15-7-9-16(25)10-8-15/h3-14,28H,1-2H3,(H,26,27,29)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]c3ccccc3NSc4ccccc4
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 513.564 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.674
- 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 · 22402031