Molecule card · MolClass #46146
22413228
22413228: 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
- 22413228Mitochondrial Fusion · compound_name
- MolClass ID
- 46146
- InChIKey
- OATPKXFBVODQMQ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1N2CC(C)C(=O)NC2=S
- Standard InChI
- InChI=1S/C12H14N2O2S/c1-8-7-14(12(17)13-11(8)15)9-5-3-4-6-10(9)16-2/h3-6,8H,7H2,1-2H3,(H,13,15,17)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N[CH]CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.81
- 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 · 22413228