Molecule card · MolClass #37218
17515125
17515125: 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
- 17515125Mitochondrial Fusion · compound_name
- MolClass ID
- 37218
- InChIKey
- JWBDEDUWBWJLOL-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C1=C(CCS1)NC(=O)C(C)(C)C
- Standard InChI
- InChI=1S/C11H17NO3S/c1-11(2,3)10(14)12-7-5-6-16-8(7)9(13)15-4/h5-6H2,1-4H3,(H,12,14)
- Stored Murcko scaffold
- S1C=CCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.52
- 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 · 17515125