Molecule card · MolClass #47657
22409875
22409875: 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
- 22409875Mitochondrial Fusion · compound_name
- MolClass ID
- 47657
- InChIKey
- UOAWINFZDMNICQ-GSUVBEQCSA-N
- Canonical SMILES
- CCOC(=O)C=C3N(CC(=O)NCc1ccco1)C(=O)C(=Cc2ccc(C#N)cc2)S3
- Standard InChI
- InChI=1S/C22H19N3O5S/c1-2-29-21(27)11-20-25(14-19(26)24-13-17-4-3-9-30-17)22(28)18(31-20)10-15-5-7-16(12-23)8-6-15/h3-11H,2,13-14H2,1H3,(H,24,26)/b18-10-,20-11-
- Stored Murcko scaffold
- o1cccc1CN[CH]CN2[CH]SC(=Cc3ccccc3)[CH]2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.47 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.85
- 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 · 22409875