Molecule card · MolClass #17039
2069552
2069552: 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
- AW 00845Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 17039
- InChIKey
- BYACMUXIPOWEAM-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c1cc(ccc1n2ccc(n2)c3cccs3)C(F)(F)F
- Standard InChI
- InChI=1S/C14H8F3N3O2S/c15-14(16,17)9-3-4-11(12(8-9)20(21)22)19-6-5-10(18-19)13-2-1-7-23-13/h1-8H
- Stored Murcko scaffold
- n1c(ccn1-c2ccccc2)-c3sccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.971
- 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
- 55.4%
- Applicability domain
- In domain
- Scaffold similarity
- 63.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 97.3%
- Applicability domain
- In domain
- Scaffold similarity
- 62.9%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 97.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 72.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.4%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 93.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 21.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 80.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 18.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 66.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.5%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 64.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 25.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.2%
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
- 16.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 2069552
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · AW 00845