Molecule card · MolClass #39032
4256082
4256082: 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
- 4256082Mitochondrial Fusion · compound_name
- MolClass ID
- 39032
- InChIKey
- DZEIDZNKZARNTJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C2=C(N)N3C(=O)C(C)SC3(=C(C(=O)OCC)C2(c1ccccc1))
- Standard InChI
- InChI=1S/C20H22N2O5S/c1-4-26-19(24)14-13(12-9-7-6-8-10-12)15(20(25)27-5-2)18-22(16(14)21)17(23)11(3)28-18/h6-11,13H,4-5,21H2,1-3H3
- Stored Murcko scaffold
- S1C2=CC(C=CN2[CH]C1)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.
- ZINC03770022#23782
- 14729010#38561
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.646
- 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 · 4256082