Molecule card · MolClass #1627
Amodiaquin dihydrochloride dihydrate
Amodiaquin dihydrochloride dihydrate: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
5 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Amodiaquin dihydrochloride dihydrateFlucanozole Synergizer · compound_name103190631Liver Toxcicity · compound_name
- MolClass ID
- 1627
- InChIKey
- OVCDSSHSILBFBN-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)Cc1cc(ccc1(O))Nc3ccnc2cc(ccc23)Cl
- Standard InChI
- InChI=1S/C20H22ClN3O/c1-3-24(4-2)13-14-11-16(6-8-20(14)25)23-18-9-10-22-19-12-15(21)5-7-17(18)19/h5-12,25H,3-4,13H2,1-2H3,(H,22,23)
- Stored Murcko scaffold
- n1ccc(Nc2ccccc2)c3ccccc13
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.
- Glafenine hydrochloride#1600
- 1012021#16577
- 1941893#17043
- 4358-1526#24713
- 4358-4408#24714
- 24803827#32226
- 17509937#50536
- 17509580#50537
- KM 11080#53774
- KM 11072#80554
- AZM627#92617
- Cl.OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12#155331
- O.O.Cl.Cl.CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O#155344
- CCN(CC)Cc1ccc(Nc2ccnc3cc(Cl)ccc23)cc1O.Cl.Cl#155746
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.862 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.15
- 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 · Amodiaquin dihydrochloride dihydrate
Toxicity Benchmark
Dataset #5 · 86-42-0
Ames Categorization
Dataset #6 · 86-42-0
Liver Toxcicity
Dataset #17 · 103190631
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM47