Molecule card · MolClass #9217
Clidiniumbromide
Clidiniumbromide: 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
- ClidiniumbromideBlood Brain Barrier · compound_name
- MolClass ID
- 9217
- InChIKey
- QWLXOYPJRDOJFF-WBUXBCECSA-N
- Canonical SMILES
- C[N+]12(CCC(CC1)C(C2)OC(=O)C(O)(c3ccccc3)[C+]4CCCCC4)
- Standard InChI
- InChI=1S/C22H31NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,17,20,25H,3,6-7,10-16H2,1H3/q+2/t17?,20-,22?,23?/m0/s1
- Stored Murcko scaffold
- O([CH]C(c1ccccc1)[C+]2CCCCC2)C3C[NH+]4CCC3CC4
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.
No other molecules currently have this stored scaffold.
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
- 357.487 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.465
- 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.
Blood Brain Barrier
Dataset #7 · Clidiniumbromide