Molecule card · MolClass #53865
RF 01744
RF 01744: 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
- RF 01744Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 53865
- InChIKey
- NRKQAHRYKBNLTO-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1ccc(cc1)OC(=O)c2ccc([N+](=O)[O-])s2
- Standard InChI
- InChI=1S/C15H15NO4S/c1-15(2,3)10-4-6-11(7-5-10)20-14(17)12-8-9-13(21-12)16(18)19/h4-9H,1-3H3
- Stored Murcko scaffold
- O([CH]c1sccc1)c2ccccc2
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.
- 1922691#18501
- Fc1ccc(OC(=O)c2sccc2)cc1#154219
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.351 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.29
- 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
- 79.6%
- Applicability domain
- In domain
- Scaffold similarity
- 61.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 75.3%
- Applicability domain
- In domain
- Scaffold similarity
- 57.6%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 86.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 60.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 62.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 80.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
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
- 45.8%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 79.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RF 01744