Molecule card · MolClass #685
LOPAC 01031
LOPAC 01031: 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
- Moxonidine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_nameMoxonidineFlucanozole Synergizer · compound_name11231255P.falciparum Sensitivity · compound_name103183749Liver Toxcicity · compound_name49681826Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 685
- InChIKey
- WPNJAUFVNXKLIM-UHFFFAOYSA-N
- Canonical SMILES
- COc2nc(C)nc(c2(NC=1NCCN=1))Cl
- Standard InChI
- InChI=1S/C9H12ClN5O/c1-5-13-7(10)6(8(14-5)16-2)15-9-11-3-4-12-9/h3-4H2,1-2H3,(H2,11,12,15)
- Stored Murcko scaffold
- n1cncc(c1)NC2=NCCN2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.678 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.814
- 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
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 88.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 86.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 81.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 94.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.2%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 713
Flucanozole Synergizer
Dataset #3 · Moxonidine
P.falciparum Sensitivity
Dataset #8 · 11231255
Liver Toxcicity
Dataset #17 · 103183749
Antifungal Pump Inhibitors
Dataset #18 · 49681826