Molecule card · MolClass #1720
Cetirizine dihydrochloride
Cetirizine dihydrochloride: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
4 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Cetirizine dihydrochlorideFlucanozole Synergizer · compound_nameHMDB05032Metabolite Likeness · compound_name103266652Liver Toxcicity · compound_name
- MolClass ID
- 1720
- InChIKey
- ZKLPARSLTMPFCP-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(cc3)Cl
- Standard InChI
- InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)N3CCNCC3
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 01209#978
- Cyclizine hydrochloride#1692
- Hydroxyzine dihydrochloride#1757
- (1-[(4-Chlorophenyl)phenyl-methyl]-4-methylpiperazine)#1782
- Hydroxyzine#9092
- cetirizine#9270
- 10321498#9508
- Cl.Cl.OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1#155236
- Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1#155387
- Cl.Cl.OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1#155410
- Cl.CN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1#155450
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.889 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.805
- 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 · Cetirizine dihydrochloride
Metabolite Likeness
Dataset #15 · HMDB05032
Liver Toxcicity
Dataset #17 · 103266652
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM281