Molecule card · MolClass #48803
22413229
22413229: 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
- 22413229Mitochondrial Fusion · compound_name
- MolClass ID
- 48803
- InChIKey
- VNNXSKFCDCTSTJ-HGEIODPWSA-N
- Canonical SMILES
- COc2cccc(C=NCC(C)N=Cc1cccc(OC)c1(O))c2(O)
- Standard InChI
- InChI=1S/C19H22N2O4/c1-13(21-12-15-7-5-9-17(25-3)19(15)23)10-20-11-14-6-4-8-16(24-2)18(14)22/h4-9,11-13,22-23H,10H2,1-3H3/b20-11+,21-12+
- Stored Murcko scaffold
- N(=Cc1ccccc1)CCN=Cc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 342.39 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.918
- 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 · 22413229