Molecule card · MolClass #940
LOPAC 00628
LOPAC 00628: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- PropentofyllineCompound induced Neuronal Stem Cell Differentiation · compound_name4938P.falciparum Sensitivity · compound_name4938HSP90 PPI Inhibition · compound_name
- MolClass ID
- 940
- InChIKey
- RBQOQRRFDPXAGN-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2cnc1c2(C(=O)N(CCCCC(C)=O)C(=O)N1(C))
- Standard InChI
- InChI=1S/C15H22N4O3/c1-4-8-18-10-16-13-12(18)14(21)19(15(22)17(13)3)9-6-5-7-11(2)20/h10H,4-9H2,1-3H3
- Stored Murcko scaffold
- n1cnc2nc[nH]c2c1
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 00018#3
- LOPAC 00008#187
- LOPAC 00870#368
- LOPAC 00090#379
- LOPAC 00006#581
- LOPAC 00627#863
- Aminophylline#1325
- Etofylline#1414
- Diprophylline#1524
- Proxyphylline#1906
- 1904-98-9#3428
- 7269-57-0#7416
- 6112-76-1#8347
- 452-06-2#8754
- 155806#9638
- 9433#9692
- 3758#9718
- 1971597#14689
- ZINC19470413#23695
- HMDB00401#23944
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.361 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.149
- 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
- 81.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.9%
- Applicability domain
- In domain
- Scaffold similarity
- 77.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.6%
- Applicability domain
- In domain
- Scaffold similarity
- 65.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 62.9%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 83.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 60.9%
- Applicability domain
- In domain
- Scaffold similarity
- 60.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 57.4%
- Applicability domain
- In domain
- Scaffold similarity
- 57.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
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
- In domain
- Scaffold similarity
- 61.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 70.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 973
P.falciparum Sensitivity
Dataset #8 · 4938
HSP90 PPI Inhibition
Dataset #9 · 4938