Molecule card · MolClass #58592
RJC 02400
RJC 02400: 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 02400Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 58592
- InChIKey
- OLYSJNQUDPLGNG-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)Oc3c(F)c(F)c(Oc2ccc(N)cc2)c(F)c3(F)
- Standard InChI
- InChI=1S/C18H12F4N2O2/c19-13-15(21)18(26-12-7-3-10(24)4-8-12)16(22)14(20)17(13)25-11-5-1-9(23)2-6-11/h1-8H,23-24H2
- Stored Murcko scaffold
- O(c1ccccc1)c2ccc(Oc3ccccc3)cc2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.5 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.994
- 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
- 81.5%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.9%
- Applicability domain
- In domain
- Scaffold similarity
- 54.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 62.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 74.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 75.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 81.0%
- Applicability domain
- In domain
- Scaffold similarity
- 78.9%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 73.3%
- Applicability domain
- In domain
- Scaffold similarity
- 75.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 75.2%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
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
- 36.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- In domain
- Scaffold similarity
- 51.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · RJC 02400