Molecule card · MolClass #48328
4245642
4245642: 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
- 4245642Mitochondrial Fusion · compound_name
- MolClass ID
- 48328
- InChIKey
- KONNAHRUODKWSZ-UHFFFAOYSA-N
- Canonical SMILES
- COCCCNC(=O)c2cc1CS(=O)(=O)Cc1s2
- Standard InChI
- InChI=1S/C11H15NO4S2/c1-16-4-2-3-12-11(13)9-5-8-6-18(14,15)7-10(8)17-9/h5H,2-4,6-7H2,1H3,(H,12,13)
- Stored Murcko scaffold
- s1ccc2c1CSC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.827
- 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 · 4245642