Molecule card · MolClass #9307
doxylamine
doxylamine: 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
- doxylamineBlood Brain Barrier · compound_name
- MolClass ID
- 9307
- InChIKey
- HCFDWZZGGLSKEP-KRWDZBQOSA-N
- Canonical SMILES
- CN(C)CCOC(C)(c1ccccc1)C2CCCCN2
- Standard InChI
- InChI=1S/C17H22N2O/c1-17(20-14-13-19(2)3,15-9-5-4-6-10-15)16-11-7-8-12-18-16/h4-12H,13-14H2,1-3H3/t17-/m0/s1
- Stored Murcko scaffold
- n1ccccc1Cc2ccccc2
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 00775#239
- LOPAC 00712#244
- LOPAC 00833#302
- LOPAC 00850#354
- LOPAC 00107#907
- Carbinoxamine maleate salt#1432
- 6433334#9554
- 5281070#9585
- 1908544#16987
- 17387561#46535
- CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C.OP(O)(O)=O#153591
- CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O#153623
- CN(C)CCC(c1ccccc1)c1ccccn1.OC(=O)C=CC(O)=O#153625
- CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.OC(=O)C=CC(O)=O#153890
- CN(C)CCOC(C)(c1ccccc1)c1ccccn1.OC(=O)CCC(O)=O#153929
- CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1.OC(=O)C=CC(O)=O#155222
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.36 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.509
- 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 · doxylamine