Molecule card · MolClass #28133
26729070
26729070: 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
- 26729070Antifungal Pump Inhibitors · compound_nameGK 03544Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 28133
- InChIKey
- HZHKVMFXFWRDBO-UHFFFAOYSA-N
- Canonical SMILES
- Cn2ncc1c(ncnc12)ONC(=N)c3ccc(cc3)C(C)(C)C
- Standard InChI
- InChI=1S/C17H20N6O/c1-17(2,3)12-7-5-11(6-8-12)14(18)22-24-16-13-9-21-23(4)15(13)19-10-20-16/h5-10H,1-4H3,(H2,18,22)
- Stored Murcko scaffold
- n1cc2c(ncnc2[nH]1)ON[CH]c3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.381 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.835
- 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
- 93.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.9%
- Applicability domain
- In domain
- Scaffold similarity
- 53.3%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 98.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 63.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 77.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.6%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 59.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 61.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26729070
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · GK 03544