Molecule card · MolClass #51105
17409226
17409226: 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
- 17409226Mitochondrial Fusion · compound_name
- MolClass ID
- 51105
- InChIKey
- DKOARVRESPVBSX-LGJNPRDNSA-N
- Canonical SMILES
- CC(CCc1ccc2OCOc2(c1))=NNC4=NC(=O)CC(C(=O)Nc3ccc(cc3)Cl)S4
- Standard InChI
- InChI=1S/C22H21ClN4O4S/c1-13(2-3-14-4-9-17-18(10-14)31-12-30-17)26-27-22-25-20(28)11-19(32-22)21(29)24-16-7-5-15(23)6-8-16/h4-10,19H,2-3,11-12H2,1H3,(H,24,29)(H,25,27,28)/b26-13+
- Stored Murcko scaffold
- N(=CCCc1ccc2OCOc2c1)NC3=N[CH]CC(S3)[CH]Nc4ccccc4
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
- 6
- 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
- 126.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 472.946 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.718
- 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 · 17409226