Molecule card · MolClass #52458
851955
851955: 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
- 851955Mitochondrial Fusion · compound_name
- MolClass ID
- 52458
- InChIKey
- YDSLWZZWJVVYJF-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)CNS(=O)(=O)c1ccc(cc1)S(=O)(=O)N3CCCN(Cc2ccccc2)C3
- Standard InChI
- InChI=1S/C21H29N3O4S2/c1-18(2)15-22-29(25,26)20-9-11-21(12-10-20)30(27,28)24-14-6-13-23(17-24)16-19-7-4-3-5-8-19/h3-5,7-12,18,22H,6,13-17H2,1-2H3
- Stored Murcko scaffold
- S(c1ccccc1)N2CN(Cc3ccccc3)CCC2
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
- 7
- 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
- 103.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.606 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.885
- 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 · 851955