Molecule card · MolClass #47042
17412156
17412156: 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
- 17412156Mitochondrial Fusion · compound_name
- MolClass ID
- 47042
- InChIKey
- CANUGVKYRMGANN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c2csc(n2)n3ncc(c3(N))c4cccs4
- Standard InChI
- InChI=1S/C17H14N4OS2/c1-22-12-6-4-11(5-7-12)14-10-24-17(20-14)21-16(18)13(9-19-21)15-3-2-8-23-15/h2-10H,18H2,1H3
- Stored Murcko scaffold
- n1cc(cn1-c2nc(cs2)-c3ccccc3)-c4sccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.509
- 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 · 17412156