Molecule card · MolClass #81273
S 11269
S 11269: 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
- S 11269Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81273
- InChIKey
- FICXBPUIGVMZKE-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c3ccccc3(C(=O)C1C(C[N+](=O)[O-])c2c(cccc2Cl)Cl)
- Standard InChI
- InChI=1S/C17H11Cl2NO4/c18-12-6-3-7-13(19)14(12)11(8-20(23)24)15-16(21)9-4-1-2-5-10(9)17(15)22/h1-7,11,15H,8H2
- Stored Murcko scaffold
- c1ccc(cc1)CC2[CH]c3ccccc3[CH]2
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 364.18 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.802
- 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
- 69.1%
- Applicability domain
- In domain
- Scaffold similarity
- 91.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.9%
- Applicability domain
- In domain
- Scaffold similarity
- 84.5%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- In domain
- Scaffold similarity
- 69.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 71.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 55.6%
- Applicability domain
- In domain
- Scaffold similarity
- 68.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 71.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 57.4%
- Applicability domain
- In domain
- Scaffold similarity
- 51.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 51.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 73.1%
- Applicability domain
- In domain
- Scaffold similarity
- 84.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 54.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.7%
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
- In domain
- Scaffold similarity
- 52.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 60.7%
- Applicability domain
- In domain
- Scaffold similarity
- 80.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 11269