Molecule card · MolClass #60216
RJF 01955
RJF 01955: 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
- RJF 01955Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 60216
- InChIKey
- ZJVDOBAFVPEOBJ-UHFFFAOYSA-N
- Canonical SMILES
- CCCC=2c3ccc(cc3(OC(=O)C=2(Cc1c(F)cccc1Cl)))OC(=O)COC
- Standard InChI
- InChI=1S/C22H20ClFO5/c1-3-5-14-15-9-8-13(28-21(25)12-27-2)10-20(15)29-22(26)16(14)11-17-18(23)6-4-7-19(17)24/h4,6-10H,3,5,11-12H2,1-2H3
- Stored Murcko scaffold
- O1[CH]C(=Cc2ccccc12)Cc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.843 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.959
- 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
- 84.1%
- Applicability domain
- In domain
- Scaffold similarity
- 65.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 85.3%
- Applicability domain
- In domain
- Scaffold similarity
- 69.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.8%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 65.1%
- Applicability domain
- In domain
- Scaffold similarity
- 58.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 85.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 63.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 85.8%
- Applicability domain
- In domain
- Scaffold similarity
- 58.4%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 70.7%
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
- 40.0%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 54.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJF 01955