Molecule card · MolClass #49855
22416838
22416838: 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
- 22416838Mitochondrial Fusion · compound_name
- MolClass ID
- 49855
- InChIKey
- XHKYETSPFSDHAH-YBFXNURJSA-N
- Canonical SMILES
- NC(NN=Cc2ccccc2(OCCSc1ccc(cc1)Cl))=S
- Standard InChI
- InChI=1S/C16H16ClN3OS2/c17-13-5-7-14(8-6-13)23-10-9-21-15-4-2-1-3-12(15)11-19-20-16(18)22/h1-8,11H,9-10H2,(H3,18,20,22)/b19-11+
- Stored Murcko scaffold
- O(c1ccccc1)CCSc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 365.903 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.361
- 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 · 22416838