Molecule card · MolClass #812
LOPAC 00755
LOPAC 00755: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Chlorprothixene hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name11957471P.falciparum Sensitivity · compound_name
- MolClass ID
- 812
- InChIKey
- MDESCHUXWOWHQJ-AUWJEWJLSA-N
- Canonical SMILES
- CN(C)CCC=C2c1ccccc1Sc3cc(ccc23)Cl
- Standard InChI
- InChI=1S/C18H18ClNS/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-12-13(19)9-10-16(14)18/h3-4,6-10,12H,5,11H2,1-2H3/b14-7-
- Stored Murcko scaffold
- S1c2ccccc2[CH]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.
- Hycanthone#1637
- Chlorprothixene hydrochloride#2052
- CHLORPROTHIXENE HYDROCHLORIDE#2110
- Chlorprothixene hydrochloride#2351
- 112022-07-8#3228
- 23255-93-8#7007
- 479-50-5#7422
- 1942029#18308
- 49647885#34407
- 49647829#34409
- Cc1cc2Sc3ccccc3C(=O)c2cc1O#152726
- Cl.CN(C)CCC=C1c2ccccc2Sc2cc(Cl)ccc21#153903
- Cl.CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21#155368
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 28.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.862 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.186
- 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.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 843
P.falciparum Sensitivity
Dataset #8 · 11957471