Molecule card · MolClass #2082
4'-METHOXYCHALCONE
4'-METHOXYCHALCONE: 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
- 4'-METHOXYCHALCONECompound accumulation in C. elegans · compound_name
- MolClass ID
- 2082
- InChIKey
- KJHHAPASNNVTSN-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(=O)C=Cc2ccccc2
- Standard InChI
- InChI=1S/C16H14O2/c1-18-15-10-8-14(9-11-15)16(17)12-7-13-5-3-2-4-6-13/h2-12H,1H3
- 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'-HYDROXYCHALCONE#2102
- ISOLIQUIRITIGENIN#2206
- 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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 238.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.763
- 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
- 74.5%
- Applicability domain
- In domain
- Scaffold similarity
- 86.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 82.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.3%
- 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
ZINC
- Model confidence
- 55.6%
- 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
- 86.0%
- 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
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 89.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 73.5%
- 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
- 97.6%
- 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
- 76.1%
- 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 · 10.8054528631964
Toxicity Benchmark
Dataset #5 · 959-23-9