Molecule card · MolClass #36566
22409000
22409000: 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
- 22409000Mitochondrial Fusion · compound_name
- MolClass ID
- 36566
- InChIKey
- QSZDQVNEGPHQNT-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)CSc2nnc1ccccn12)C4=C(N)N(Cc3ccccc3)C(=O)NC4(=O)
- Standard InChI
- InChI=1S/C20H19N7O3S/c1-25(15(28)12-31-20-24-23-14-9-5-6-10-26(14)20)16-17(21)27(19(30)22-18(16)29)11-13-7-3-2-4-8-13/h2-10H,11-12,21H2,1H3,(H,22,29,30)
- Stored Murcko scaffold
- n1nc2ccccn2c1SC[CH][N]C=3[CH]N[CH]N(C3)Cc4ccccc4
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.
- 22408599#34861
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 437.477 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.097
- 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 · 22409000