Molecule card · MolClass #2363
2-phenyl-3-(phenylthio)imidazo[1,2-a]pyridine
2-phenyl-3-(phenylthio)imidazo[1,2-a]pyridine: 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
- 2-phenyl-3-(phenylthio)imidazo[1,2-a]pyridineCompound accumulation in C. elegans · compound_name
- MolClass ID
- 2363
- InChIKey
- AXTJELIAOAQGCA-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)c3nc2ccccn2c3Sc4ccccc4
- Standard InChI
- InChI=1S/C19H14N2S/c1-3-9-15(10-4-1)18-19(22-16-11-5-2-6-12-16)21-14-8-7-13-17(21)20-18/h1-14H
- Stored Murcko scaffold
- n1c2ccccn2c(Sc3ccccc3)c1-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 302.395 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.157
- 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
- 67.2%
- Applicability domain
- In domain
- Scaffold similarity
- 55.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 66.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 63.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 55.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 82.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.1%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 93.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 60.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 59.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 77.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
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
- 24.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 55.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound accumulation in C. elegans
Dataset #4 · 6.25798378265297