Molecule card · MolClass #48344
22408787
22408787: 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
- 22408787Mitochondrial Fusion · compound_name
- MolClass ID
- 48344
- InChIKey
- OXPGEJRXDFPKAV-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(NC(=C(C#N)C2(c1cccnc1))SC)c3ccccc3
- Standard InChI
- InChI=1S/C21H19N3O2S/c1-3-26-21(25)18-17(15-10-7-11-23-13-15)16(12-22)20(27-2)24-19(18)14-8-5-4-6-9-14/h4-11,13,17,24H,3H2,1-2H3
- Stored Murcko scaffold
- n1cccc(c1)C2C=CNC(=C2)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.
- 17412382#33952
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.175
- 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 · 22408787