Molecule card · MolClass #43336
22402371
22402371: 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
- 22402371Mitochondrial Fusion · compound_name
- MolClass ID
- 43336
- InChIKey
- DUKANYHAEIZUED-UHFFFAOYSA-N
- Canonical SMILES
- Oc1nc(nc4c1c3CCN(Cc2ccccc2)Cc3s4)C(Cl)Cl
- Standard InChI
- InChI=1S/C17H15Cl2N3OS/c18-14(19)15-20-16(23)13-11-6-7-22(8-10-4-2-1-3-5-10)9-12(11)24-17(13)21-15/h1-5,14H,6-9H2,(H,20,21,23)
- Stored Murcko scaffold
- n1cnc2sc3c(c2c1)CCN(Cc4ccccc4)C3
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.
- 17388527#48808
- Nc1nc(SCC=C)nc2sc3CN(CCc3c12)Cc1ccccc1#151418
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.964
- 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 · 22402371