Molecule card · MolClass #40973
22400892
22400892: 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
- 22400892Mitochondrial Fusion · compound_name
- MolClass ID
- 40973
- InChIKey
- KVOGTRZFSGZPDW-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)N2N=C(C=C(C(=O)OC)C2(C(=O)OC))C(=O)c3cccs3
- Standard InChI
- InChI=1S/C20H18N2O6S/c1-26-13-8-6-12(7-9-13)22-17(20(25)28-3)14(19(24)27-2)11-15(21-22)18(23)16-5-4-10-29-16/h4-11,17H,1-3H3
- Stored Murcko scaffold
- N1=C(C=CCN1c2ccccc2)[CH]c3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 414.434 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.903
- 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 · 22400892