Molecule card · MolClass #500
LOPAC 00253
LOPAC 00253: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
10 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Chlorpromazine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_namechlorpromazineCaco2 Penetration · compound_nameChlorpromazine hydrochlorideFlucanozole Synergizer · compound_nameCHLORPROMAZINECompound accumulation in C. elegans · compound_nameChlorpromazineBlood Brain Barrier · compound_name6240P.falciparum Sensitivity · compound_name103169389Liver Toxcicity · compound_name
- MolClass ID
- 500
- InChIKey
- ZPEIMTDSQAKGNT-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)CCCN3c1ccccc1Sc2ccc(cc23)Cl
- Standard InChI
- InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
- 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 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
- Promethazine#9345
- 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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 31.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.866 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.923
- 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.
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 97.3%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 66.5%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 60.2%
- Applicability domain
- In domain
- Scaffold similarity
- 62.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 82.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 65.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 95.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 84.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.2%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 51.9%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 83.4%
- Applicability domain
- In domain
- Scaffold similarity
- 73.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 517
Caco2 Penetration
Dataset #2 · chlorpromazine
Flucanozole Synergizer
Dataset #3 · Chlorpromazine hydrochloride
Compound accumulation in C. elegans
Dataset #4 · 10.97641497316
Toxicity Benchmark
Dataset #5 · 69-09-0
Blood Brain Barrier
Dataset #7 · Chlorpromazine
P.falciparum Sensitivity
Dataset #8 · 6240
BetaCell Transdifferentiation
Dataset #11 · 436
Liver Toxcicity
Dataset #17 · 103169389
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM3