Molecule card · MolClass #50531
17510178
17510178: 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
- 17510178Mitochondrial Fusion · compound_name
- MolClass ID
- 50531
- InChIKey
- ATMMWZRIJACQRN-SRZZPIQSSA-N
- Canonical SMILES
- CNC(NN=Cc2cn(Cc1ccc(C)cc1)c3ccccc23)=S
- Standard InChI
- InChI=1S/C19H20N4S/c1-14-7-9-15(10-8-14)12-23-13-16(11-21-22-19(24)20-2)17-5-3-4-6-18(17)23/h3-11,13H,12H2,1-2H3,(H2,20,22,24)/b21-11+
- Stored Murcko scaffold
- c1ccc(cc1)Cn2ccc3ccccc32
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 00754#197
- LOPAC 00910#452
- LOPAC 01017#608
- LOPAC 01113#706
- 3214792#11746
- 3215402#11783
- 1914131#12553
- 1914594#12603
- 1914646#12608
- 1723076#12655
- 850#19356
- 855#19361
- 865#19370
- 867#19372
- 873#19376
- 882#19383
- 2522#20963
- 2639#21069
- 4496#22838
- 14726276#47878
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 73.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.456 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.32
- 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 · 17510178