Molecule card · MolClass #13280
1287387
1287387: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
2 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- BTB 11835Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 13280
- InChIKey
- RSYGUDMWFAJTRJ-UHFFFAOYSA-N
- Canonical SMILES
- OCC(O)Cn2c3ccc(cc3(c1cc(ccc12)Br))Br
- Standard InChI
- InChI=1S/C15H13Br2NO2/c16-9-1-3-14-12(5-9)13-6-10(17)2-4-15(13)18(14)7-11(20)8-19/h1-6,11,19-20H,7-8H2
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3ccccc32
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.
- CARPROFEN#2235
- 18024-11-8#3030
- 18028-56-3#3304
- 129117-54-0#3407
- 18028-55-2#3681
- 111249-52-6#4267
- 1484-12-4#4421
- 61166-04-9#5114
- 6109-97-3#5311
- 130005-62-8#5335
- 57775-29-8#5395
- 53716-49-7#6432
- 4539-51-9#6573
- 129117-54-0#7931
- 14191-22-1#7946
- 3244-54-0#7980
- 96014-36-7#8074
- 57775-29-8#8085
- 6377-12-4#8108
- 61166-05-0#8111
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 399.077 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.694
- 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
- 93.4%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 79.9%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 87.4%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 66.7%
- Applicability domain
- In domain
- Scaffold similarity
- 77.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 93.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 55.7%
- Applicability domain
- In domain
- Scaffold similarity
- 64.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 75.2%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 83.7%
- Applicability domain
- In domain
- Scaffold similarity
- 100.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 80.6%
- Applicability domain
- In domain
- Scaffold similarity
- 98.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 84.5%
- Applicability domain
- In domain
- Scaffold similarity
- 96.4%
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
- In domain
- Scaffold similarity
- 52.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 93.5%
- Applicability domain
- In domain
- Scaffold similarity
- 93.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Xenopus Actin Polymerization
Dataset #12 · 1287387
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 11835