Molecule card · MolClass #2206
ISOLIQUIRITIGENIN
ISOLIQUIRITIGENIN: 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
- ISOLIQUIRITIGENINCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2206
- InChIKey
- DXDRHHKMWQZJHT-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)C=CC(=O)c2ccc(O)cc2(O)
- Standard InChI
- InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C=Cc2ccccc2
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 00434#618
- 2',beta-DIHYDROXYCHALCONE#2065
- FLAVOKAWAIN B#2078
- 4'-METHOXYCHALCONE#2082
- 4'-HYDROXYCHALCONE#2102
- 19337-19-0#2833
- 2403-27-2#3418
- 399-10-0#3447
- 102059-18-7#7592
- 20426-12-4#7665
- 1608-51-1#7748
- 399-10-0#7767
- 2403-27-2#7787
- 1774-66-9#7870
- 2657-25-2#7875
- 1030-27-9#8056
- 614-47-1#8144
- 959-23-9#8280
- 1152-48-3#8359
- 1222-98-6#8391
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.059
- 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
- 59.9%
- Applicability domain
- In domain
- Scaffold similarity
- 86.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.7%
- Applicability domain
- In domain
- Scaffold similarity
- 82.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 54.7%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 66.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 60.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 56.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 89.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 55.9%
- Applicability domain
- In domain
- Scaffold similarity
- 90.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 76.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 59.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- In domain
- Scaffold similarity
- 76.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 0.307960279352192