Molecule card · MolClass #40796
4249757
4249757: 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
- 4249757Mitochondrial Fusion · compound_name
- MolClass ID
- 40796
- InChIKey
- KVYZVWXDFXLMJI-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CS(=O)(=O)c1ccc2NC(=O)Cc2(c1)
- Standard InChI
- InChI=1S/C11H11NO5S/c1-17-11(14)6-18(15,16)8-2-3-9-7(4-8)5-10(13)12-9/h2-4H,5-6H2,1H3,(H,12,13)
- Stored Murcko scaffold
- c1ccc2c(c1)N[CH]C2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.759
- 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 · 4249757