Molecule card · MolClass #1674
Oxethazaine
Oxethazaine: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
5 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- OxethazaineFlucanozole Synergizer · compound_name103358260Liver Toxcicity · compound_name
- MolClass ID
- 1674
- InChIKey
- FTLDJPRFCGDUFH-UHFFFAOYSA-N
- Canonical SMILES
- CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2
- Standard InChI
- InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3
- Stored Murcko scaffold
- [N]([CH]CNC[CH][N]CCc1ccccc1)CCc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 14
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 467.645 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.472
- 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
- 86.1%
- Applicability domain
- In domain
- Scaffold similarity
- 88.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 67.3%
- Applicability domain
- In domain
- Scaffold similarity
- 69.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 85.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.3%
- Applicability domain
- In domain
- Scaffold similarity
- 65.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 52.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 84.0%
- Applicability domain
- In domain
- Scaffold similarity
- 77.0%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 83.0%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 83.9%
- Applicability domain
- In domain
- Scaffold similarity
- 51.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Oxethazaine
Toxicity Benchmark
Dataset #5 · 126-27-2
Ames Categorization
Dataset #6 · 126-27-2
BetaCell Transdifferentiation
Dataset #11 · 1318
Liver Toxcicity
Dataset #17 · 103358260