Molecule card · MolClass #48406
4241372
4241372: 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
- 4241372Mitochondrial Fusion · compound_name
- MolClass ID
- 48406
- InChIKey
- DUYZAVZYSWPAEO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1ccc(C(=O)OC)c(c1)NC(=O)C3=CN=C2N(CCS2)C3(=O)
- Standard InChI
- InChI=1S/C17H15N3O6S/c1-25-15(23)9-3-4-10(16(24)26-2)12(7-9)19-13(21)11-8-18-17-20(14(11)22)5-6-27-17/h3-4,7-8H,5-6H2,1-2H3,(H,19,21)
- Stored Murcko scaffold
- N=1C=C([CH]Nc2ccccc2)[CH]N3C1SCC3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- 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
- 139.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.839
- 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 · 4241372