Molecule card · MolClass #1463
Khellin
Khellin: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
3 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- KhellinFlucanozole Synergizer · compound_nameKHELLINCompound accumulation in C. elegans · compound_name103226107Liver Toxcicity · compound_name
- MolClass ID
- 1463
- InChIKey
- HSMPDPBYAYSOBC-UHFFFAOYSA-N
- Canonical SMILES
- COc2c1ccoc1c(OC)c3OC(C)=CC(=O)c23
- Standard InChI
- InChI=1S/C14H12O5/c1-7-6-9(15)10-11(16-2)8-4-5-18-12(8)14(17-3)13(10)19-7/h4-6H,1-3H3
- Stored Murcko scaffold
- O1C=C[CH]c2cc3ccoc3cc12
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.
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
- 57.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.788
- 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
- 64.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 65.5%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 67.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 59.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 92.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 73.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 53.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.5%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
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
- 24.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Flucanozole Synergizer
Dataset #3 · Khellin
Compound accumulation in C. elegans
Dataset #4 · -10.5140104991657
Liver Toxcicity
Dataset #17 · 103226107