Molecule card · MolClass #796
LOPAC 00524
LOPAC 00524: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Nortriptyline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameNortriptyline hydrochlorideFlucanozole Synergizer · compound_name441358P.falciparum Sensitivity · compound_name103165766Liver Toxcicity · compound_name
- MolClass ID
- 796
- InChIKey
- PHVGLTMQBUFIQQ-UHFFFAOYSA-N
- Canonical SMILES
- CNCCC=C2c3ccccc3(CCc1ccccc12)
- Standard InChI
- InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3
- Stored Murcko scaffold
- c1ccc2c(c1)[CH]c3ccccc3CC2
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 00484#250
- 1210-35-1#5223
- Cl.CN(C)CCC=C1c2ccccc2CCc2ccccc21#153808
- Cl.CNCCC=C1c2ccccc2CCc2ccccc21#153829
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 263.377 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.687
- 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
- 85.8%
- Applicability domain
- In domain
- Scaffold similarity
- 71.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 82.6%
- Applicability domain
- In domain
- Scaffold similarity
- 65.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 74.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 56.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 59.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 64.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 67.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 95.5%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
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
- 42.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 70.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 826
Flucanozole Synergizer
Dataset #3 · Nortriptyline hydrochloride
P.falciparum Sensitivity
Dataset #8 · 441358
Liver Toxcicity
Dataset #17 · 103165766
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM57