Molecule card · MolClass #2380
3-phenyl-5-(2-thienyl)-1,2,4-oxadiazole
3-phenyl-5-(2-thienyl)-1,2,4-oxadiazole: 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
- 3-phenyl-5-(2-thienyl)-1,2,4-oxadiazoleCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2380
- InChIKey
- IHNSIFFSNUQGQN-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c2noc(n2)c3cccs3
- Standard InChI
- InChI=1S/C12H8N2OS/c1-2-5-9(6-3-1)11-13-12(15-14-11)10-7-4-8-16-10/h1-8H
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)-c3sccc3
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.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 228.271 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.166
- 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
inactive
- Model confidence
- 89.3%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 64.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 82.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 18.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 79.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 18.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 67.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 85.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
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
- 14.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 23.645123628577