Molecule card · MolClass #48065
22405648
22405648: 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
- 22405648Mitochondrial Fusion · compound_name
- MolClass ID
- 48065
- InChIKey
- NLOHVVJHFAXIEG-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3cc(c1ccccc1)sc3(NC(=O)C(C)OC(=O)c2cccnc2Cl)
- Standard InChI
- InChI=1S/C22H19ClN2O5S/c1-3-29-21(27)16-12-17(14-8-5-4-6-9-14)31-20(16)25-19(26)13(2)30-22(28)15-10-7-11-24-18(15)23/h4-13H,3H2,1-2H3,(H,25,26)
- Stored Murcko scaffold
- n1cccc(c1)[CH]OC[CH]Nc2sc(cc2)-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.
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
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.917 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.381
- 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 · 22405648