Molecule card · MolClass #52151
4249009
4249009: 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
- 4249009Mitochondrial Fusion · compound_name
- MolClass ID
- 52151
- InChIKey
- JJWWCPUSILPAKW-UHFFFAOYSA-N
- Canonical SMILES
- CCN(c1ccc2OCOc2(c1))S(=O)(=O)c5cc(cc4CCN(C(=O)C3CC3)c45)Br
- Standard InChI
- InChI=1S/C21H21BrN2O5S/c1-2-24(16-5-6-17-18(11-16)29-12-28-17)30(26,27)19-10-15(22)9-14-7-8-23(20(14)19)21(25)13-3-4-13/h5-6,9-11,13H,2-4,7-8,12H2,1H3
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)NSc3cccc4c3N([CH]C5CC5)CC4
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
- 5
- 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
- 84.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 493.372 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.436
- 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 · 4249009