Molecule card · MolClass #38860
22414761
22414761: 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
- 22414761Mitochondrial Fusion · compound_name
- MolClass ID
- 38860
- InChIKey
- RMCNNLINCVFSIL-CLFYSBASSA-N
- Canonical SMILES
- O=[N+]([O-])C(=C1Nc2ccccc2(N1))C(=C(Cl)Br)Cl
- Standard InChI
- InChI=1S/C10H6BrCl2N3O2/c11-9(13)7(12)8(16(17)18)10-14-5-3-1-2-4-6(5)15-10/h1-4,14-15H/b9-7-
- Stored Murcko scaffold
- c1ccc2N[CH]Nc2c1
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 00106#325
- 5374244#9885
- 24822740#26724
- 24808204#38896
- CC(C)(C)C(=O)CN1C(=N)N(CC=C)c2ccccc12#151156
- CCCCN1C(=N)N(CCO)c2ccccc12#151157
- OCCN1C(=N)N(CC=C)c2ccccc12#151158
- Cl.CC(C)(C)NCC(O)COc1cccc2NC(=O)Nc21#153624
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.983 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.612
- 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 · 22414761