Molecule card · MolClass #80960
GK 03000
GK 03000: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.
1 source records · 12 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- GK 03000Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80960
- InChIKey
- VKBJAXJYJWFADC-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c1cnc(nc1C(F)(F)F)ON=C(N)c2ccc(cc2)C(C)(C)C
- Standard InChI
- InChI=1S/C19H21F3N4O3/c1-5-28-16(27)13-10-24-17(25-14(13)19(20,21)22)29-26-15(23)11-6-8-12(9-7-11)18(2,3)4/h6-10H,5H2,1-4H3,(H2,23,26)
- Stored Murcko scaffold
- N(Oc1ncccn1)=Cc2ccccc2
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.
- 14732856#47829
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 99.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.391 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.255
- 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
active
- Model confidence
- 57.2%
- Applicability domain
- In domain
- Scaffold similarity
- 57.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 57.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 75.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 62.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
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
- 26.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.4%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · GK 03000