Molecule card · MolClass #871
LOPAC 01118
LOPAC 01118: 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
- OxaprozinCompound induced Neuronal Stem Cell Differentiation · compound_nameOxaprozinFlucanozole Synergizer · compound_name4614P.falciparum Sensitivity · compound_name103292984Liver Toxcicity · compound_name
- MolClass ID
- 871
- InChIKey
- OFPXSFXSNFPTHF-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)CCc2nc(c1ccccc1)c(o2)c3ccccc3
- Standard InChI
- InChI=1S/C18H15NO3/c20-16(21)12-11-15-19-17(13-7-3-1-4-8-13)18(22-15)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,20,21)
- Stored Murcko scaffold
- n1coc(-c2ccccc2)c1-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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.33 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.317 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.675
- 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
- 57.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 55.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 90.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 88.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 93.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
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
- 32.8%
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
- 18.4%
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
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 902
Flucanozole Synergizer
Dataset #3 · Oxaprozin
P.falciparum Sensitivity
Dataset #8 · 4614
Liver Toxcicity
Dataset #17 · 103292984
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM15