Molecule card · MolClass #48476
22412204
22412204: 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
- 22412204Mitochondrial Fusion · compound_name
- MolClass ID
- 48476
- InChIKey
- IDFJNMNFHGKTOO-UHFFFAOYSA-N
- Canonical SMILES
- C=CCNC(=O)CSc1cc(cc(c1)S(=O)(=O)Cc2ccccc2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H18N2O5S2/c1-2-8-19-18(21)12-26-16-9-15(20(22)23)10-17(11-16)27(24,25)13-14-6-4-3-5-7-14/h2-7,9-11H,1,8,12-13H2,(H,19,21)
- Stored Murcko scaffold
- S(c1ccccc1)Cc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 140.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.479 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.144
- 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 · 22412204