Molecule card · MolClass #81335
SEW 03729
SEW 03729: 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
- SEW 03729Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81335
- InChIKey
- ZOMGMNPURQWZPP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccc(cc1)OC(F)(F)F)OC(Cc2ccccc2)C(F)(F)F
- Standard InChI
- InChI=1S/C17H13F6NO3/c18-16(19,20)14(10-11-4-2-1-3-5-11)26-15(25)24-12-6-8-13(9-7-12)27-17(21,22)23/h1-9,14H,10H2,(H,24,25)
- Stored Murcko scaffold
- O([CH]Nc1ccccc1)CCc2ccccc2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.944
- 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
- 98.5%
- Applicability domain
- In domain
- Scaffold similarity
- 55.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 91.4%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 51.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 95.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.2%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 71.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 98.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
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
- 33.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 90.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.3%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · SEW 03729