Molecule card · MolClass #47379
4249741
4249741: 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
- 4249741Mitochondrial Fusion · compound_name
- MolClass ID
- 47379
- InChIKey
- XJVHXUNHGLPMHT-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N2CCc1cc(cc(c12)S(=O)(=O)CC(=O)OC)Br
- Standard InChI
- InChI=1S/C14H16BrNO5S/c1-3-12(17)16-5-4-9-6-10(15)7-11(14(9)16)22(19,20)8-13(18)21-2/h6-7H,3-5,8H2,1-2H3
- Stored Murcko scaffold
- [N]1c2ccccc2CC1
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.274
- 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 · 4249741