Molecule card · MolClass #52908
HTS 05759
HTS 05759: 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
- HTS 05759Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 52908
- InChIKey
- FEYQMJIIBANQFH-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(cnn1c2ccc(F)cc2)C(=O)NCCNc3ccc(cc3[N+](=O)[O-])C(F)(F)F
- Standard InChI
- InChI=1S/C20H17F4N5O3/c1-12-16(11-27-28(12)15-5-3-14(21)4-6-15)19(30)26-9-8-25-17-7-2-13(20(22,23)24)10-18(17)29(31)32/h2-7,10-11,25H,8-9H2,1H3,(H,26,30)
- Stored Murcko scaffold
- n1cc([CH]NCCNc2ccccc2)cn1-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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 102.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.016
- 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
- 94.7%
- Applicability domain
- In domain
- Scaffold similarity
- 75.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 60.7%
- Applicability domain
- In domain
- Scaffold similarity
- 62.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 69.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 70.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 74.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 81.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.1%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 05759