Molecule card · MolClass #49936
22413217
22413217: 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
- 22413217Mitochondrial Fusion · compound_name
- MolClass ID
- 49936
- InChIKey
- MJRMHIGKPHYMAU-UHFFFAOYSA-N
- Canonical SMILES
- CCNC(NNC(=O)c2cc(nc1ccccc12)c3ccc(cc3)OC)=S
- Standard InChI
- InChI=1S/C20H20N4O2S/c1-3-21-20(27)24-23-19(25)16-12-18(13-8-10-14(26-2)11-9-13)22-17-7-5-4-6-15(16)17/h4-12H,3H2,1-2H3,(H,23,25)(H2,21,24,27)
- Stored Murcko scaffold
- n1c2ccccc2ccc1-c3ccccc3
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.
- 107027-12-3#6917
- 16219029#9401
- 1721516#12441
- 3630-0410#24914
- K783-3556#24995
- 49714036#30969
- 22403041#34919
- 17407079#51139
- OC(=O)c1cc(nc2c(=O)cc(O)c(=O)c12)c1ccccc1#150903
- CN(C)c1ccc(cc1)c1ccc2ccccc2n1#151127
- CCOC(=O)c1ccc2nc(cc(O)c2c1)c1ccccc1#154783
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.296
- 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 · 22413217