Molecule card · MolClass #80899
CD 03594
CD 03594: 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
- CD 03594Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80899
- InChIKey
- AQJKUGVZSSBIKN-UHFFFAOYSA-N
- Canonical SMILES
- O=[N+]([O-])c3cc(cc(c3(Oc1ccc(cc1)C2CCCCC2))[N+](=O)[O-])C(F)(F)F
- Standard InChI
- InChI=1S/C19H17F3N2O5/c20-19(21,22)14-10-16(23(25)26)18(17(11-14)24(27)28)29-15-8-6-13(7-9-15)12-4-2-1-3-5-12/h6-12H,1-5H2
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(cc2)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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 95.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 410.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.984
- 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
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 84.2%
- Applicability domain
- In domain
- Scaffold similarity
- 57.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 64.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 61.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 56.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 58.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 67.9%
- Applicability domain
- In domain
- Scaffold similarity
- 55.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 96.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
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
- 43.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 76.1%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 03594