Molecule card · MolClass #46787
17507397
17507397: 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
- 17507397Mitochondrial Fusion · compound_name
- MolClass ID
- 46787
- InChIKey
- PKOUPGRZCBNTCY-WSDLNYQXSA-N
- Canonical SMILES
- CC(CC(=O)NC3C1CC2CC(C1)CC3(C2))=NNC(=O)Cc4cccs4
- Standard InChI
- InChI=1S/C20H27N3O2S/c1-12(22-23-19(25)11-17-3-2-4-26-17)5-18(24)21-20-15-7-13-6-14(9-15)10-16(20)8-13/h2-4,13-16,20H,5-11H2,1H3,(H,21,24)(H,23,25)/b22-12+
- Stored Murcko scaffold
- N(=CC[CH]NC1C2CC3CC(C2)CC1C3)N[CH]Cc4sccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 373.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.084
- 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 · 17507397