Molecule card · MolClass #55
LOPAC 00020
LOPAC 00020: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 1-Allyl-3,7-dimethyl-8-p-sulfophenylxanthineCompound induced Neuronal Stem Cell Differentiation · compound_name1365P.falciparum Sensitivity · compound_name
- MolClass ID
- 55
- InChIKey
- CDMZOKMMANFJMU-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN3C(=O)c2c(nc(c1ccc(cc1)S(=O)(=O)O)n2(C))N(C)C3(=O)
- Standard InChI
- InChI=1S/C16H16N4O5S/c1-4-9-20-15(21)12-14(19(3)16(20)22)17-13(18(12)2)10-5-7-11(8-6-10)26(23,24)25/h4-8H,1,9H2,2-3H3,(H,23,24,25)
- Stored Murcko scaffold
- n1cnc2nc([nH]c2c1)-c3ccccc3
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 00002#88
- LOPAC 00009#98
- LOPAC 00060#107
- LOPAC 01128#844
- LOPAC 00080#1191
- 1,3-Diethyl-8-phenylxanthine#2358
- 5697#9708
- 1922#9729
- 1908#9731
- 1330#9742
- 1328#9744
- 47202586#29299
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 121.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 376.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.009
- 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
inactive
- Model confidence
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 72.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.7%
- Applicability domain
- In domain
- Scaffold similarity
- 68.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 85.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.3%
- Applicability domain
- In domain
- Scaffold similarity
- 55.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 58.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 67.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- In domain
- Scaffold similarity
- 64.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 56
P.falciparum Sensitivity
Dataset #8 · 1365