Molecule card · MolClass #956
LOPAC 01145
LOPAC 01145: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
7 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- PerphenazineCompound induced Neuronal Stem Cell Differentiation · compound_namePerphenazineFlucanozole Synergizer · compound_nameperphenazineBlood Brain Barrier · compound_name4748P.falciparum Sensitivity · compound_name103179008Liver Toxcicity · compound_name856006Mitochondrial Fusion · compound_name
- MolClass ID
- 956
- InChIKey
- RGCVKNLCSQQDEP-UHFFFAOYSA-N
- Canonical SMILES
- OCCN4CCN(CCCN3c1ccccc1Sc2ccc(cc23)Cl)CC4
- Standard InChI
- InChI=1S/C21H26ClN3OS/c22-17-6-7-21-19(16-17)25(18-4-1-2-5-20(18)27-21)9-3-8-23-10-12-24(13-11-23)14-15-26/h1-2,4-7,16,26H,3,8-15H2
- Stored Murcko scaffold
- S1c2ccccc2N(c3ccccc13)CCCN4CCNCC4
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 00285#504
- LOPAC 00319#1148
- LOPAC 00300#1176
- Thiethylperazine malate#2048
- Thioproperazine dimesylate#2060
- 2746-81-8#3094
- 5002-47-1#5772
- 1916461#12882
- 124963228#25093
- Cl.Cl.CN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1#152012
- Cl.Cl.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1#153730
- CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1.OC(=O)C=CC(O)=O.OC(=O)C=CC(O)=O#153738
- CCSc1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1.OC(CC(O)=O)C(O)=O.OC(CC(O)=O)C(O)=O#155225
- CN(C)S(=O)(=O)c1ccc2Sc3ccccc3N(CCCN3CCN(C)CC3)c2c1.CS(O)(=O)=O.CS(O)(=O)=O#155297
- CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1.O=S(=O)(O)CCS(=O)(=O)O#155797
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 403.97 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.857
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 54.8%
- Applicability domain
- In domain
- Scaffold similarity
- 59.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 63.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.1%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 58.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 78.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 60.6%
- Applicability domain
- In domain
- Scaffold similarity
- 66.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 93.3%
- Applicability domain
- In domain
- Scaffold similarity
- 72.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 58.7%
- Applicability domain
- In domain
- Scaffold similarity
- 69.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 992
Flucanozole Synergizer
Dataset #3 · Perphenazine
Blood Brain Barrier
Dataset #7 · perphenazine
P.falciparum Sensitivity
Dataset #8 · 4748
BetaCell Transdifferentiation
Dataset #11 · 1465
Liver Toxcicity
Dataset #17 · 103179008
Mitochondrial Fusion
Dataset #19 · 856006