Molecule card · MolClass #2044
Tyloxapol
Tyloxapol: 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
- TyloxapolFlucanozole Synergizer · compound_name
- MolClass ID
- 2044
- InChIKey
- ZLWMZCWKIALKPX-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)CC(C)(C)c3ccc(OCOCCOCCO)c(Cc2cc(cc(Cc1cc(ccc1(OCOCCOCCO))C(C)(C)CC(C)(C)C)c2(OCOCCOCCO))C(C)(C)CC(C)(C)C)c3
- Standard InChI
- InChI=1S/C59H96O12/c1-54(2,3)38-57(10,11)48-16-18-51(69-41-66-29-26-63-23-20-60)44(34-48)32-46-36-50(59(14,15)40-56(7,8)9)37-47(53(46)71-43-68-31-28-65-25-22-62)33-45-35-49(58(12,13)39-55(4,5)6)17-19-52(45)70-42-67-30-27-64-24-21-61/h16-19,34-37,60-62H,20-33,38-43H2,1-15H3
- Stored Murcko scaffold
- c1ccc(cc1)Cc2cccc(c2)Cc3ccccc3
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.
- 25834-80-4#6400
- 1031871#13104
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 37
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 143.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 997.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 14.628
- 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
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 57.1%
- Applicability domain
- In domain
- Scaffold similarity
- 62.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 57.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 87.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 65.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.4%
- Applicability domain
- In domain
- Scaffold similarity
- 78.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.0%
- Applicability domain
- In domain
- Scaffold similarity
- 57.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 56.2%
- Applicability domain
- In domain
- Scaffold similarity
- 60.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Tyloxapol