Molecule card · MolClass #51141
17407814
17407814: 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
- 17407814Mitochondrial Fusion · compound_name
- MolClass ID
- 51141
- InChIKey
- APKUCKKHQWGBDN-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)c2nc1ccccc1c(n2)SCC(=O)Nc4nc3CCCCc3s4
- Standard InChI
- InChI=1S/C20H22N4OS2/c1-12(2)18-21-14-8-4-3-7-13(14)19(24-18)26-11-17(25)23-20-22-15-9-5-6-10-16(15)27-20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,22,23,25)
- Stored Murcko scaffold
- n1cnc2ccccc2c1SC[CH]Nc3nc4c(s3)CCCC4
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
- 121.31 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 398.548 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.365
- 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 · 17407814