Molecule card · MolClass #38381
4262605
4262605: 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
- 4262605Mitochondrial Fusion · compound_name
- MolClass ID
- 38381
- InChIKey
- TWUJXLORHMDNAN-UHFFFAOYSA-N
- Canonical SMILES
- CN(c1ccccc1(C(=O)O))S(=O)(=O)c2ccc3NC(=O)c4cccc2c34
- Standard InChI
- InChI=1S/C19H14N2O5S/c1-21(15-8-3-2-5-11(15)19(23)24)27(25,26)16-10-9-14-17-12(16)6-4-7-13(17)18(22)20-14/h2-10H,1H3,(H,20,22)(H,23,24)
- Stored Murcko scaffold
- S(Nc1ccccc1)c2ccc3[nH]cc4cccc2c43
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 112.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.108
- 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 · 4262605