Molecule card · MolClass #46607
4264130
4264130: 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
- 4264130Mitochondrial Fusion · compound_name
- MolClass ID
- 46607
- InChIKey
- GZUBFRUKQBOUMJ-UHFFFAOYSA-N
- Canonical SMILES
- COc4ccc1c(CCC(C)N1S(=O)(=O)c2ccc(cc2)C3CNC(=O)C3)c4
- Standard InChI
- InChI=1S/C21H24N2O4S/c1-14-3-4-16-11-18(27-2)7-10-20(16)23(14)28(25,26)19-8-5-15(6-9-19)17-12-21(24)22-13-17/h5-11,14,17H,3-4,12-13H2,1-2H3,(H,22,24)
- Stored Murcko scaffold
- S(c1ccc(cc1)C2C[CH]NC2)N3c4ccccc4CCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.493 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.023
- 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 · 4264130