Molecule card · MolClass #50164
22405226
22405226: 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
- 22405226Mitochondrial Fusion · compound_name
- MolClass ID
- 50164
- InChIKey
- DCPJOTJWFRACTE-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C=3N=C(NC(c1cccc(c1)Oc2ccccc2)C=3(C))S
- Standard InChI
- InChI=1S/C20H20N2O3S/c1-3-24-19(23)18-13(2)17(21-20(26)22-18)14-8-7-11-16(12-14)25-15-9-5-4-6-10-15/h4-12,17H,3H2,1-2H3,(H2,21,22,26)
- Stored Murcko scaffold
- N=1C=CC(NC1)c2cccc(Oc3ccccc3)c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.451 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.723
- 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 · 22405226