Molecule card · MolClass #52198
4242915
4242915: 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
- 4242915Mitochondrial Fusion · compound_name
- MolClass ID
- 52198
- InChIKey
- SDAOQHDIJTZAHN-UHFFFAOYSA-N
- Canonical SMILES
- C=CCn1c(nnc1SCC(=O)Nc2ccc3CCCc3(c2))c4cccs4
- Standard InChI
- InChI=1S/C20H20N4OS2/c1-2-10-24-19(17-7-4-11-26-17)22-23-20(24)27-13-18(25)21-16-9-8-14-5-3-6-15(14)12-16/h2,4,7-9,11-12H,1,3,5-6,10,13H2,(H,21,25)
- Stored Murcko scaffold
- n1nc([nH]c1SC[CH]Nc2ccc3c(c2)CCC3)-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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.532 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.101
- 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 · 4242915