Molecule card · MolClass #2312
ROBUSTIC ACID
ROBUSTIC 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
- ROBUSTIC ACIDCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2312
- InChIKey
- MBZKDBQDALOSRP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C=3C(=O)Oc4cc2OC(C)(C)C=Cc2c(OC)c4(C=3(O))
- Standard InChI
- InChI=1S/C22H20O6/c1-22(2)10-9-14-15(28-22)11-16-18(20(14)26-4)19(23)17(21(24)27-16)12-5-7-13(25-3)8-6-12/h5-11,23H,1-4H3
- Stored Murcko scaffold
- O1[CH]C(=Cc2cc3C=CCOc3cc12)c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.222
- 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
- 63.6%
- Applicability domain
- In domain
- Scaffold similarity
- 73.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.6%
- Applicability domain
- In domain
- Scaffold similarity
- 71.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 67.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 51.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 75.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.5%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 52.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
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
- 57.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 84.9%
- Applicability domain
- In domain
- Scaffold similarity
- 60.8%
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
- 83.8%
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
- 37.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 84.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 3.49286812232962