Molecule card · MolClass #37345
855978
855978: 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
- 855978Mitochondrial Fusion · compound_name
- MolClass ID
- 37345
- InChIKey
- PIPAJLPNWZMYQA-KNCRFDSUSA-N
- Canonical SMILES
- C[N+]3(C)(C1CCC3(CC(C1)OC(=O)C(CO)c2ccccc2))
- Standard InChI
- InChI=1S/C18H26NO3/c1-19(2)14-8-9-15(19)11-16(10-14)22-18(21)17(12-20)13-6-4-3-5-7-13/h3-7,14-17,20H,8-12H2,1-2H3/q+1/t14-,15+,16+,17?
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C2CC3CCC(C2)[NH2+]3
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 00001#24
- Ipratropium bromide#1458
- Methylatropine nitrate#1990
- Ipratropiumbromide#9222
- [O-][N+]([O-])=O.C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1#153585
- [BrH-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1#153883
- [BrH-].CC(C)[N+]1(C)C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1#155239
- [BrH-].C[N+]1(C)C2CCC1CC(C2)OC(=O)C(O)c1ccccc1#155778
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.405 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.637
- 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 · 855978