Molecule card · MolClass #1430
Chlorotrianisene
Chlorotrianisene: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- ChlorotrianiseneFlucanozole Synergizer · compound_nameCHLOROTRIANISENECompound accumulation in C. elegans · compound_name
- MolClass ID
- 1430
- InChIKey
- BFPSDSIWYFKGBC-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(c2ccc(cc2)OC)=C(c3ccc(cc3)OC)Cl
- Standard InChI
- InChI=1S/C23H21ClO3/c1-25-19-10-4-16(5-11-19)22(17-6-12-20(26-2)13-7-17)23(24)18-8-14-21(27-3)15-9-18/h4-15H,1-3H3
- Stored Murcko scaffold
- c1ccc(cc1)C=C(c2ccccc2)c3ccccc3
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 00466#1119
- Clomiphene citrate (Z,E)#1668
- 115767-74-3#6675
- 10540-29-1#7161
- 115767-74-3#8834
- Tamoxifen#9239
- HMDB12287#24288
- 103628891#25177
- 103169566#25439
- 103169457#25440
- AZM799#92780
- AZM816#92797
- CCC(c1ccccc1)=C(c1ccccc1)c1ccc(OCCN(C)C)cc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#153800
- CCN(CC)CCOc1ccc(cc1)C(=C(Cl)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#155371
- CN(C)CCOc1ccc(cc1)C(=C(CCCl)c1ccccc1)c1ccccc1.OC(=O)CC(O)(CC(O)=O)C(O)=O#156166
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 380.865 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.414
- 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
- 98.5%
- Applicability domain
- In domain
- Scaffold similarity
- 66.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 72.2%
- Applicability domain
- In domain
- Scaffold similarity
- 65.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 60.5%
- Applicability domain
- In domain
- Scaffold similarity
- 69.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 67.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 69.7%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 66.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 88.0%
- Applicability domain
- In domain
- Scaffold similarity
- 73.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 79.6%
- Applicability domain
- In domain
- Scaffold similarity
- 74.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 96.9%
- Applicability domain
- In domain
- Scaffold similarity
- 65.9%
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
- 34.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 64.7%
- Applicability domain
- In domain
- Scaffold similarity
- 75.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Chlorotrianisene
Compound accumulation in C. elegans
Dataset #4 · 2.21785569321696
Toxicity Benchmark
Dataset #5 · 569-57-3
Ames Categorization
Dataset #6 · 569-57-3