Molecule card · MolClass #46399
17505698
17505698: 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
- 17505698Mitochondrial Fusion · compound_name
- MolClass ID
- 46399
- InChIKey
- ZMBMVJNMHOTLSD-ZFJBLLOBSA-N
- Canonical SMILES
- COc1ccc2nc(ccc2(c1))C=NNC(=O)C(CCSC)NC(=O)OC(C)(C)C
- Standard InChI
- InChI=1S/C21H28N4O4S/c1-21(2,3)29-20(27)24-18(10-11-30-5)19(26)25-22-13-15-7-6-14-12-16(28-4)8-9-17(14)23-15/h6-9,12-13,18H,10-11H2,1-5H3,(H,24,27)(H,25,26)/b22-13+/t18-/m0/s1
- Stored Murcko scaffold
- n1cccc2ccccc12
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.
- LOPAC 00503#298
- LOPAC 01328#316
- LOPAC 00360#389
- LOPAC 00915#463
- LOPAC 00372#650
- Dibucaine#1386
- Primaquine diphosphate#1497
- Clioquinol#1952
- CHLOROXINE#2112
- CLOXYQUIN#2123
- CHLOROACETOXYQUINOLINE#2125
- BROXYQUINOLINE#2252
- 578-66-5#2549
- 611-35-8#2556
- 56961-79-6#2700
- 59-00-7#2745
- 580-17-6#2771
- 612-57-7#2789
- 523-61-5#2842
- 16650-32-1#2997
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 12
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.538 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.524
- 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 · 17505698