Molecule card · MolClass #51145
17407199
17407199: 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
- 17407199Mitochondrial Fusion · compound_name
- MolClass ID
- 51145
- InChIKey
- PYAMNADAQIAPDC-WSDLNYQXSA-N
- Canonical SMILES
- COc3ccc(C=NNC(N)=S)cc3(OC(=O)c2cccc1ccccc12)
- Standard InChI
- InChI=1S/C20H17N3O3S/c1-25-17-10-9-13(12-22-23-20(21)27)11-18(17)26-19(24)16-8-4-6-14-5-2-3-7-15(14)16/h2-12H,1H3,(H3,21,23,27)/b22-12+
- Stored Murcko scaffold
- O([CH]c1cccc2ccccc12)c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 118.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.75
- 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 · 17407199