Molecule card · MolClass #328
LOPAC 00365
LOPAC 00365: 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
- Dihydrokainic acidCompound induced Neuronal Stem Cell Differentiation · compound_name
- MolClass ID
- 328
- InChIKey
- YRASDMUWFUDPGT-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)C1CNC(C(=O)O)C1(CC(=O)O)
- Standard InChI
- InChI=1S/C11H19NO4/c1-3-6(2)8-5-12-10(11(15)16)7(8)4-9(13)14/h6-8,10,12H,3-5H2,1-2H3,(H,13,14)(H,15,16)
- Stored Murcko scaffold
- N1CCCC1
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 00823#320
- LOPAC 00371#594
- 4399-80-8#2979
- NOCAS_M153#3002
- 56222-35-6#3066
- 123-75-1#3133
- 173106-65-5#5352
- 2154-68-9#6632
- 930-55-2#8459
- 24867492#9375
- 11953777#9496
- 10255#9691
- HMDB00725#23956
- HMDB02113#24040
- HMDB05764#24164
- 14719311#38180
- 24809030#39565
- 24806070#39653
- 7975283#40608
- 17505070#41527
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 229.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.172
- 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
- 100.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 91.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 67.4%
- Applicability domain
- In domain
- Scaffold similarity
- 76.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 94.2%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.6%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 95.5%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 66.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 95.2%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 77.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 75.9%
- Applicability domain
- In domain
- Scaffold similarity
- 95.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 340