Molecule card · MolClass #1046
LOPAC 00431
LOPAC 00431: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- Tyrphostin AG 528Compound induced Neuronal Stem Cell Differentiation · compound_name11957699P.falciparum Sensitivity · compound_name
- MolClass ID
- 1046
- InChIKey
- LMDBIYXDSSGXSI-UHFFFAOYSA-N
- Canonical SMILES
- N#CC(Cc1ccc(O)c(O)c1)C(=O)N3CCc2ccccc23
- Standard InChI
- InChI=1S/C18H16N2O3/c19-11-14(9-12-5-6-16(21)17(22)10-12)18(23)20-8-7-13-3-1-2-4-15(13)20/h1-6,10,14,21-22H,7-9H2
- Stored Murcko scaffold
- c1ccc(cc1)CC[CH]N2c3ccccc3CC2
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.
- 6604025#9791
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.584
- 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
- 93.1%
- Applicability domain
- In domain
- Scaffold similarity
- 73.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 91.9%
- Applicability domain
- In domain
- Scaffold similarity
- 78.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.4%
- Applicability domain
- In domain
- Scaffold similarity
- 65.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 71.8%
- Applicability domain
- In domain
- Scaffold similarity
- 62.6%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 75.3%
- Applicability domain
- In domain
- Scaffold similarity
- 67.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 73.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 60.5%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 82.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 66.6%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
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
- 43.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 73.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 1086
P.falciparum Sensitivity
Dataset #8 · 11957699