Molecule card · MolClass #52040
4263594
4263594: 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
- 4263594Mitochondrial Fusion · compound_name
- MolClass ID
- 52040
- InChIKey
- QAJDVWYSJLVRQZ-UHFFFAOYSA-N
- Canonical SMILES
- Nc3nc(CSc2nnnn2(c1ccccc1))nc(n3)N5CCCc4ccccc45
- Standard InChI
- InChI=1S/C20H19N9S/c21-18-22-17(13-30-20-25-26-27-29(20)15-9-2-1-3-10-15)23-19(24-18)28-12-6-8-14-7-4-5-11-16(14)28/h1-5,7,9-11H,6,8,12-13H2,(H2,21,22,23,24)
- Stored Murcko scaffold
- n1nc(SCc2ncnc(n2)N3c4ccccc4CCC3)n(n1)-c5ccccc5
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 417.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.677
- 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 · 4263594