Molecule card · MolClass #80870
BTB 12258
BTB 12258: 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
- BTB 12258Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80870
- InChIKey
- XKJCZDUBZTXXJX-UHFFFAOYSA-N
- Canonical SMILES
- OC(CN1CCOCC1)Cn3c4ccc(cc4(c2cc(cc(c23)Br)Br))Br
- Standard InChI
- InChI=1S/C19H19Br3N2O2/c20-12-1-2-18-15(7-12)16-8-13(21)9-17(22)19(16)24(18)11-14(25)10-23-3-5-26-6-4-23/h1-2,7-9,14,25H,3-6,10-11H2
- Stored Murcko scaffold
- O1CCN(CC1)CCCn2c3ccccc3c4ccccc42
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.
- BTB 12233#80869
- C(CN1CCOCC1)Cn1c2ccccc2c2ccccc12#151005
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 547.078 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.01
- 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
- 76.2%
- Applicability domain
- In domain
- Scaffold similarity
- 62.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.1%
- Applicability domain
- In domain
- Scaffold similarity
- 56.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 83.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 75.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 71.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.3%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 74.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 52.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 72.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.3%
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
- 45.2%
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
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 70.3%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 12258