Molecule card · MolClass #36087
853204
853204: 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
- 853204Mitochondrial Fusion · compound_name
- MolClass ID
- 36087
- InChIKey
- IXPPKDOOVXQPGI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C1CSC2c3ccccc3(C(=O)N12)
- Standard InChI
- InChI=1S/C11H9NO3S/c13-9-6-3-1-2-4-7(6)10-12(9)8(5-16-10)11(14)15/h1-4,8,10H,5H2,(H,14,15)
- Stored Murcko scaffold
- S1CCN2[CH]c3ccccc3C12
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 235.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.248
- 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 · 853204