Molecule card · MolClass #80634
RJC 02711
RJC 02711: 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
- RJC 02711Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80634
- InChIKey
- OJNAVZCWIDOPQT-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C(O)(c1ccc(cc1)NC(=O)c2ccc(c(c2)Cl)Cl)C(F)(F)F
- Standard InChI
- InChI=1S/C18H14Cl2F3NO4/c1-2-28-16(26)17(27,18(21,22)23)11-4-6-12(7-5-11)24-15(25)10-3-8-13(19)14(20)9-10/h3-9,27H,2H2,1H3,(H,24,25)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]Nc2ccccc2
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 436.21 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.933
- 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
- 97.9%
- Applicability domain
- In domain
- Scaffold similarity
- 97.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 70.7%
- Applicability domain
- In domain
- Scaffold similarity
- 88.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 54.4%
- Applicability domain
- In domain
- Scaffold similarity
- 63.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 87.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 69.7%
- Applicability domain
- In domain
- Scaffold similarity
- 64.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 61.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 77.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
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
- 73.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 93.5%
- Applicability domain
- In domain
- Scaffold similarity
- 81.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 94.2%
- Applicability domain
- In domain
- Scaffold similarity
- 68.3%
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
- 39.2%
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
- In domain
- Scaffold similarity
- 69.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 02711