Molecule card · MolClass #42492
4246858
4246858: 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
- 4246858Mitochondrial Fusion · compound_name
- MolClass ID
- 42492
- InChIKey
- KRXVQAYCFGTNKB-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)CN2C(=O)C(C)=C(c1ccc(C)cc1)S2(=O)(=O)
- Standard InChI
- InChI=1S/C14H15NO5S/c1-9-4-6-11(7-5-9)13-10(2)14(17)15(21(13,18)19)8-12(16)20-3/h4-7H,8H2,1-3H3
- Stored Murcko scaffold
- n1sc(cc1)-c2ccccc2
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.
- 4248852#31288
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.13 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 309.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.142
- 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 · 4246858