Molecule card · MolClass #2061
Astemizole
Astemizole: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- AstemizoleFlucanozole Synergizer · compound_nameastemizoleBlood Brain Barrier · compound_name
- MolClass ID
- 2061
- InChIKey
- GXDALQBWZGODGZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CCN2CCC(CC2)Nc5nc3ccccc3n5(Cc4ccc(F)cc4)
- Standard InChI
- InChI=1S/C28H31FN4O/c1-34-25-12-8-21(9-13-25)14-17-32-18-15-24(16-19-32)30-28-31-26-4-2-3-5-27(26)33(28)20-22-6-10-23(29)11-7-22/h2-13,24H,14-20H2,1H3,(H,30,31)
- Stored Murcko scaffold
- n1c2ccccc2n(c1NC3CCN(CCc4ccccc4)CC3)Cc5ccccc5
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 458.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.809
- 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
- 73.8%
- Applicability domain
- In domain
- Scaffold similarity
- 61.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 60.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 54.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 97.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 84.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- 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
Proliferation
- Model confidence
- 64.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Astemizole
Blood Brain Barrier
Dataset #7 · astemizole
BetaCell Transdifferentiation
Dataset #11 · 709
Microsome Clearance (AZ Hackathon)
Dataset #31 · AZM165