Molecule card · MolClass #44635
17512564
17512564: 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
- 17512564Mitochondrial Fusion · compound_name
- MolClass ID
- 44635
- InChIKey
- QSXVMWZJGVDGJR-YBFXNURJSA-N
- Canonical SMILES
- CCCCOc1ccc(cc1)c3nc(C=Nc2nccs2)c(O)o3
- Standard InChI
- InChI=1S/C17H17N3O3S/c1-2-3-9-22-13-6-4-12(5-7-13)15-20-14(16(21)23-15)11-19-17-18-8-10-24-17/h4-8,10-11,21H,2-3,9H2,1H3/b19-11+
- Stored Murcko scaffold
- n1ccsc1N=Cc2nc(oc2)-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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.98 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.409
- 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 · 17512564