Molecule card · MolClass #2149
STICTIC ACID
STICTIC ACID: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
1 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- STICTIC ACIDCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2149
- InChIKey
- SKCUFZLDTAYNBZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C)c2C(=O)Oc3c(C)c(O)c4C(=O)OC(O)c4(c3(Oc2(c1(C=O))))
- Standard InChI
- InChI=1S/C19H14O9/c1-6-4-9(25-3)8(5-20)15-10(6)17(22)27-14-7(2)13(21)11-12(16(14)26-15)19(24)28-18(11)23/h4-5,19,21,24H,1-3H3
- Stored Murcko scaffold
- O1[CH]c2ccccc2Oc3c1ccc4[CH]OCc43
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
- 6
- 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
- 128.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 386.31 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.738
- 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
- 78.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 87.8%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 77.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 71.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 79.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 53.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 62.9%
- Applicability domain
- In domain
- Scaffold similarity
- 51.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · -14.1969303954049