Molecule card · MolClass #44466
4245723
4245723: 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
- 4245723Mitochondrial Fusion · compound_name
- MolClass ID
- 44466
- InChIKey
- CPSUMNMDBDCKMX-UHFFFAOYSA-N
- Canonical SMILES
- CC1(CC(=O)O)(C(=O)NC(=O)S1)
- Standard InChI
- InChI=1S/C6H7NO4S/c1-6(2-3(8)9)4(10)7-5(11)12-6/h2H2,1H3,(H,8,9)(H,7,10,11)
- Stored Murcko scaffold
- S1[CH]N[CH]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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 189.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.096
- 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 · 4245723