Molecule card · MolClass #52229
3717175
3717175: 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
- 3717175Mitochondrial Fusion · compound_name
- MolClass ID
- 52229
- InChIKey
- VYHPGJDPDZATLD-UHFFFAOYSA-N
- Canonical SMILES
- c6cc(c4csc5nc(CN1CCOCC1)nc(NCc2ccc3OCOc3(c2))c45)sc6
- Standard InChI
- InChI=1S/C23H22N4O3S2/c1-2-19(31-9-1)16-13-32-23-21(16)22(25-20(26-23)12-27-5-7-28-8-6-27)24-11-15-3-4-17-18(10-15)30-14-29-17/h1-4,9-10,13H,5-8,11-12,14H2,(H,24,25,26)
- Stored Murcko scaffold
- n1c(nc(NCc2ccc3OCOc3c2)c4c1scc4-c5sccc5)CN6CCOCC6
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
- 5
- 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
- 125.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 466.579 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.526
- 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 · 3717175