Molecule card · MolClass #1227
aminopyrine
aminopyrine: 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
- aminopyrineCaco2 Penetration · compound_nameAmidopyrineFlucanozole Synergizer · compound_nameAminopyrineBlood Brain Barrier · compound_name103219094Liver Toxcicity · compound_name
- MolClass ID
- 1227
- InChIKey
- RMMXTBMQSGEXHJ-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(C(=O)N(c1ccccc1)N2(C))N(C)C
- Standard InChI
- InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]C=CN2
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.
- antipyrine#1229
- Ampyrone#1315
- Antipyrine, 4-hydroxy#1454
- Dipyrone#1798
- Isopyrin hydrochloride#1809
- 885-11-0#3315
- 5907-38-0#3588
- 479-92-5#5235
- HMDB06240#24185
- 8004-9336#24551
- 24836703#36518
- 24826937#37447
- 24826793#37555
- 24827048#37590
- 856543#38240
- 14723299#39239
- 3713732#39960
- 24829948#40639
- 14727000#44058
- 4260429#44261
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 26.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 231.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.855
- 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
- 98.4%
- Applicability domain
- In domain
- Scaffold similarity
- 65.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.5%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 76.7%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 99.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 60.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 64.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
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
- 41.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 89.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Caco2 Penetration
Dataset #2 · aminopyrine
Flucanozole Synergizer
Dataset #3 · Amidopyrine
Toxicity Benchmark
Dataset #5 · 58-15-1
Blood Brain Barrier
Dataset #7 · Aminopyrine
Liver Toxcicity
Dataset #17 · 103219094