Molecule card · MolClass #45807
4261566
4261566: 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
- 4261566Mitochondrial Fusion · compound_name
- MolClass ID
- 45807
- InChIKey
- NPVHVXASPIKGSQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(c(cc1Cl)S(=O)(=O)N2CC(C)OC(C)C2)Cl
- Standard InChI
- InChI=1S/C13H17Cl2NO4S/c1-8-6-16(7-9(2)20-8)21(17,18)13-5-10(14)12(19-3)4-11(13)15/h4-5,8-9H,6-7H2,1-3H3
- Stored Murcko scaffold
- O1CCN(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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.789
- 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 · 4261566