Molecule card · MolClass #47245
4259640
4259640: 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
- 4259640Mitochondrial Fusion · compound_name
- MolClass ID
- 47245
- InChIKey
- JEJPTMLYKKNLQY-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Nc2ccc(c3cccc1c23)S(=O)(=O)NCc4ccccn4
- Standard InChI
- InChI=1S/C17H13N3O3S/c21-17-13-6-3-5-12-15(8-7-14(20-17)16(12)13)24(22,23)19-10-11-4-1-2-9-18-11/h1-9,19H,10H2,(H,20,21)
- Stored Murcko scaffold
- n1ccccc1CNSc2ccc3[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
- 6
- 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
- 96.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.633
- 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 · 4259640