Molecule card · MolClass #52086
4258524
4258524: 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
- 4258524Mitochondrial Fusion · compound_name
- MolClass ID
- 52086
- InChIKey
- PSJXEMUTHZNQNG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)N1CCN(CC1)S(=O)(=O)c2ccc(C)c(C)c2
- Standard InChI
- InChI=1S/C15H22N2O4S/c1-4-21-15(18)16-7-9-17(10-8-16)22(19,20)14-6-5-12(2)13(3)11-14/h5-6,11H,4,7-10H2,1-3H3
- Stored Murcko scaffold
- [N]1CCN(Sc2ccccc2)CC1
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.01
- 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 · 4258524