Molecule card · MolClass #1397
(d,l)-Tetrahydroberberine
(d,l)-Tetrahydroberberine: 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
- (d,l)-TetrahydroberberineFlucanozole Synergizer · compound_name
- MolClass ID
- 1397
- InChIKey
- VZTUIEROBZXUFA-UHFFFAOYSA-N
- Canonical SMILES
- COc2ccc1CC3c4cc5OCOc5(cc4(CCN3(Cc1c2(OC))))
- Standard InChI
- InChI=1S/C20H21NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,8-9,16H,5-7,10-11H2,1-2H3
- Stored Murcko scaffold
- O1c2cc3c(cc2OC1)C4N(Cc5ccccc5C4)CC3
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.
- 22405503#33252
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- 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
- 40.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.597
- 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
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 78.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 52.2%
- Applicability domain
- In domain
- Scaffold similarity
- 70.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 75.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 58.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 84.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 83.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 52.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 83.7%
- Applicability domain
- In domain
- Scaffold similarity
- 62.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.9%
- Applicability domain
- In domain
- Scaffold similarity
- 57.2%
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
- 30.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Proliferation
- Model confidence
- 86.6%
- Applicability domain
- In domain
- Scaffold similarity
- 58.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · (d,l)-Tetrahydroberberine
BetaCell Transdifferentiation
Dataset #11 · 1025381