Molecule card · MolClass #81030
JFD 03552
JFD 03552: 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
- JFD 03552Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81030
- InChIKey
- TUTOBFTYNPYTLB-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1C3C4C(=O)N(C(=O)C4(ON3(c2ccccc2)))c5ccccc5Cl)Br
- Standard InChI
- InChI=1S/C23H16BrClN2O4/c24-13-10-11-18(28)15(12-13)20-19-21(31-27(20)14-6-2-1-3-7-14)23(30)26(22(19)29)17-9-5-4-8-16(17)25/h1-12,19-21,28H
- Stored Murcko scaffold
- O1N(c2ccccc2)C(c3ccccc3)C4[CH]N([CH]C14)c5ccccc5
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 499.741 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.525
- 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
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 87.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 94.3%
- Applicability domain
- In domain
- Scaffold similarity
- 74.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 89.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 72.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 69.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.2%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 55.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 62.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 59.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
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
- 27.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 03552