Molecule card · MolClass #9345
Promethazine
Promethazine: 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
- PromethazineBlood Brain Barrier · compound_name
- MolClass ID
- 9345
- InChIKey
- PWWVAXIEGOYWEE-ZDUSSCGKSA-N
- Canonical SMILES
- CC(CN3c1ccccc1Sc2ccccc23)N(C)C
- Standard InChI
- InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3/t13-/m0/s1
- Stored Murcko scaffold
- S1c2ccccc2Nc3ccccc13
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 00253#500
- LOPAC 00147#826
- LOPAC 01148#887
- LOPAC 01155#918
- LOPAC 01241#1064
- Ethopropazine hydrochloride#1665
- Methotrimeprazine maleat salt#2051
- Trimeprazine tartrate#2059
- Acetopromazine maleate salt#2062
- PROPIOMAZINE MALEATE#2115
- 92-84-2#5098
- Nor-2-chlorpromazine#9154
- Desmonomethylpromazine#9252
- Nor-1-chlorpromazine#9344
- 652628#11011
- 3573-0047#24522
- 14743551#33120
- Cl.CC(CN1c2ccccc2Sc2ccccc12)N(C)C#153649
- Cl.CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12#153713
- Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12#154040
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 284.421 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.403
- 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 · Promethazine