Molecule card · MolClass #5416
72-43-5
72-43-5: 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
- 4115HSP90 PPI Inhibition · compound_name
- MolClass ID
- 5416
- InChIKey
- IAKOZHOLGAGEJT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)C(c2ccc(cc2)OC)C(Cl)(Cl)Cl
- Standard InChI
- InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)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 00111#330
- LOPAC 00763#358
- LOPAC 00929#437
- LOPAC 01111#811
- LOPAC 00609#833
- Adiphenine hydrochloride#1408
- Isopropamide iodide#1810
- HEXACHLOROPHENE#2064
- DICHLOROPHENE#2254
- 3,4-DIMETHOXYDALBERGIONE#2313
- 2467-03-0#2435
- 25058-17-7#2438
- 94887-71-5#2459
- 120-32-1#2809
- 50-29-3#2849
- 147974-61-6#3016
- 173450-39-0#3194
- 27776-01-8#3219
- 6926-47-2#3260
- 101-77-9#3306
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 18.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.649 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.234
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 86.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 74.7%
- Applicability domain
- In domain
- Scaffold similarity
- 82.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.9%
- Applicability domain
- In domain
- Scaffold similarity
- 79.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 71.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 66.4%
- Applicability domain
- In domain
- Scaffold similarity
- 68.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 86.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 90.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 62.2%
- Applicability domain
- In domain
- Scaffold similarity
- 89.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 88.1%
- Applicability domain
- In domain
- Scaffold similarity
- 73.6%
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
- 41.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 79.5%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Toxicity Benchmark
Dataset #5 · 72-43-5
HSP90 PPI Inhibition
Dataset #9 · 4115