Molecule card · MolClass #50186
22403684
22403684: 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
- 22403684Mitochondrial Fusion · compound_name
- MolClass ID
- 50186
- InChIKey
- NZBRDGAGPLPQPH-KGENOOAVSA-N
- Canonical SMILES
- CCN(Cc1ccccc1)c2ccc(cc2)C=NNC(NC(C)C)=S
- Standard InChI
- InChI=1S/C20H26N4S/c1-4-24(15-18-8-6-5-7-9-18)19-12-10-17(11-13-19)14-21-23-20(25)22-16(2)3/h5-14,16H,4,15H2,1-3H3,(H2,22,23,25)/b21-14+
- Stored Murcko scaffold
- c1ccc(cc1)NCc2ccccc2
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.
- (3-chloro-4-fluorophenyl)(4-methoxybenzyl)amine#2094
- 2045-52-5#2987
- 92-59-1#5415
- 833988#10662
- 833981#10663
- 766823#10709
- 1914316#12578
- 1914321#12579
- 1914360#12584
- 1698#20172
- 1778#20252
- ZINC20430546#23589
- 26660820#33857
- 22414337#34805
- 7974262#35365
- 24821890#49156
- 22403589#50187
- 17505464#50689
- 17415096#50867
- 17415143#50868
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.75 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.023
- 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 · 22403684