Molecule card · MolClass #978
LOPAC 01209
LOPAC 01209: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- SNC80Compound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 978
- InChIKey
- KQWVAUSXZDRQPZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN1CC(C)N(CC1(C))C(c2ccc(cc2)C(=O)N(CC)CC)c3cccc(c3)OC
- Standard InChI
- InChI=1S/C28H39N3O2/c1-7-17-30-19-22(5)31(20-21(30)4)27(25-11-10-12-26(18-25)33-6)23-13-15-24(16-14-23)28(32)29(8-2)9-3/h7,10-16,18,21-22,27H,1,8-9,17,19-20H2,2-6H3
- Stored Murcko scaffold
- c1ccc(cc1)C(c2ccccc2)N3CCNCC3
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.
- Cyclizine hydrochloride#1692
- Cetirizine dihydrochloride#1720
- Hydroxyzine dihydrochloride#1757
- (1-[(4-Chlorophenyl)phenyl-methyl]-4-methylpiperazine)#1782
- Hydroxyzine#9092
- cetirizine#9270
- 10321498#9508
- Cl.Cl.OCCOCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1#155236
- Cl.CN1CCN(CC1)C(c1ccccc1)c1ccccc1#155387
- Cl.Cl.OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1#155410
- Cl.CN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1#155450
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 36.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 449.629 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.834
- 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
- 86.4%
- Applicability domain
- In domain
- Scaffold similarity
- 85.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 66.6%
- Applicability domain
- In domain
- Scaffold similarity
- 70.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.2%
- Applicability domain
- In domain
- Scaffold similarity
- 79.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 78.2%
- Applicability domain
- In domain
- Scaffold similarity
- 66.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 85.1%
- Applicability domain
- In domain
- Scaffold similarity
- 67.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 55.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
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
- 57.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 65.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.6%
- Applicability domain
- In domain
- Scaffold similarity
- 63.2%
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
- 49.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1015