Molecule card · MolClass #1458
Ipratropium bromide
Ipratropium bromide: 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
- Ipratropium bromideFlucanozole Synergizer · compound_name
- MolClass ID
- 1458
- InChIKey
- OEXHQOGQTVQTAT-IPHBXJNRSA-N
- Canonical SMILES
- CC(C)[N+]3(C)(C1CCC3(CC(C1)OC(=O)C(CO)c2ccccc2))
- Standard InChI
- InChI=1S/C20H30NO3/c1-14(2)21(3)16-9-10-17(21)12-18(11-16)24-20(23)19(13-22)15-7-5-4-6-8-15/h4-8,14,16-19,22H,9-13H2,1-3H3/q+1/t16-,17-,18?,19?,21?/m1/s1
- 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
- Methylatropine nitrate#1990
- Ipratropiumbromide#9222
- 855978#37345
- [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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 46.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.52
- 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.
Flucanozole Synergizer
Dataset #3 · Ipratropium bromide