Molecule card · MolClass #488
LOPAC 00898
LOPAC 00898: 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
- EndothallCompound induced Neuronal Stem Cell Differentiation · compound_name3225P.falciparum Sensitivity · compound_name
- MolClass ID
- 488
- InChIKey
- GXEKYRXVRROBEV-UHFFFAOYSA-N
- Canonical SMILES
- OC(=O)C2C1CCC(O1)C2(C(O)=O)
- Standard InChI
- InChI=1S/C8H10O5/c9-7(10)5-3-1-2-4(13-3)6(5)8(11)12/h3-6H,1-2H2,(H,9,10)(H,11,12)
- Stored Murcko scaffold
- O1C2CCC1CC2
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 00798#272
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 186.162 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.79
- 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
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.3%
- Applicability domain
- In domain
- Scaffold similarity
- 70.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 55.5%
- Applicability domain
- In domain
- Scaffold similarity
- 71.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 97.4%
- Applicability domain
- In domain
- Scaffold similarity
- 65.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 81.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 94.0%
- Applicability domain
- In domain
- Scaffold similarity
- 75.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 75.4%
- Applicability domain
- In domain
- Scaffold similarity
- 78.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
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
- 35.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 68.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 504
P.falciparum Sensitivity
Dataset #8 · 3225