Molecule card · MolClass #123
LOPAC 00164
LOPAC 00164: 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
- Atropine sulfateCompound induced Neuronal Stem Cell Differentiation · compound_nameL-HyoscyamineCompound induced Neuronal Stem Cell Differentiation · compound_nameAtropine sulfate monohydrateFlucanozole Synergizer · compound_name5927P.falciparum Sensitivity · compound_name
- MolClass ID
- 123
- InChIKey
- RKUNBYITZUJHSG-UHFFFAOYSA-N
- Canonical SMILES
- CN3C1CCC3(CC(C1)OC(=O)C(CO)c2ccccc2)
- Standard InChI
- InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3
- Stored Murcko scaffold
- O([CH]Cc1ccccc1)C2CC3NC(CC3)C2
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.
- LOPAC 00938#534
- Homatropine hydrobromide (R,S)#1448
- Hyoscyamine (L)#1455
- Atropine#9205
- 103574465#25207
- 11533003#45587
- Br.CN1C2CCC1CC(C2)OC(=O)C(O)c1ccccc1#153958
- CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C(O)C2#155667
- CN1C2CCC1CC(C2)OC(=O)C(CO)c1ccccc1.OS(O)(=O)=O#156354
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.828
- 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
- 91.2%
- Applicability domain
- In domain
- Scaffold similarity
- 84.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 95.9%
- Applicability domain
- In domain
- Scaffold similarity
- 69.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- In domain
- Scaffold similarity
- 59.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 88.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 99.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 63.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 91.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 90.3%
- Applicability domain
- In domain
- Scaffold similarity
- 66.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
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
- In domain
- Scaffold similarity
- 50.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.3%
- Applicability domain
- In domain
- Scaffold similarity
- 80.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 130
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 529
Flucanozole Synergizer
Dataset #3 · Atropine sulfate monohydrate
P.falciparum Sensitivity
Dataset #8 · 5927