Molecule card · MolClass #50151
22406114
22406114: 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
- 22406114Mitochondrial Fusion · compound_name
- MolClass ID
- 50151
- InChIKey
- GNURDSUHZNMDGV-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OCc2csc(Nc1ccccc1)n2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C17H13ClN2O2S/c18-13-8-6-12(7-9-13)16(21)22-10-15-11-23-17(20-15)19-14-4-2-1-3-5-14/h1-9,11H,10H2,(H,19,20)
- Stored Murcko scaffold
- n1c(scc1CO[CH]c2ccccc2)Nc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.817 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.398
- 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 · 22406114