Molecule card · MolClass #2304
PURPUROGALLIN
PURPUROGALLIN: 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
- PURPUROGALLINCompound accumulation in C. elegans · compound_name26665710Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 2304
- InChIKey
- WDGFFVCWBZVLCE-UHFFFAOYSA-N
- Canonical SMILES
- OC2=CC=Cc1cc(O)c(O)c(O)c1C2(=O)
- Standard InChI
- InChI=1S/C11H8O5/c12-6-3-1-2-5-4-7(13)10(15)11(16)8(5)9(6)14/h1-4,13,15-16H,(H,12,14)
- Stored Murcko scaffold
- C=1C=Cc2ccccc2[CH]C1
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
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 220.179 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.029
- 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
- 69.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 67.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 87.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 61.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 63.1%
- Applicability domain
- In domain
- Scaffold similarity
- 60.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.7%
- Applicability domain
- In domain
- Scaffold similarity
- 67.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 52.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 95.7%
- Applicability domain
- In domain
- Scaffold similarity
- 58.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · -8.48570106440306
Antifungal Pump Inhibitors
Dataset #18 · 26665710