Molecule card · MolClass #42646
24823270
24823270: 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
- 24823270Mitochondrial Fusion · compound_name
- MolClass ID
- 42646
- InChIKey
- WFOCFMYRXDFDGM-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccccc2(CNC(=O)C(C)Sc1ccsc1[N+](=O)[O-])
- Standard InChI
- InChI=1S/C15H16N2O4S2/c1-10(23-13-7-8-22-15(13)17(19)20)14(18)16-9-11-5-3-4-6-12(11)21-2/h3-8,10H,9H2,1-2H3,(H,16,18)
- Stored Murcko scaffold
- s1ccc(SC[CH]NCc2ccccc2)c1
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.
- 24812965#47351
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 135.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.868
- 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 · 24823270