Molecule card · MolClass #57914
BTB 11850
BTB 11850: 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 11850Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 57914
- InChIKey
- YORFMQKZZOXAJH-UHFFFAOYSA-N
- Canonical SMILES
- OC(COCc1ccccc1)Cn3c4ccccc4(c2ccccc23)
- Standard InChI
- InChI=1S/C22H21NO2/c24-18(16-25-15-17-8-2-1-3-9-17)14-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,24H,14-16H2
- Stored Murcko scaffold
- O(Cc1ccccc1)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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 34.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.683
- 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
- 59.5%
- Applicability domain
- In domain
- Scaffold similarity
- 58.9%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 96.0%
- Applicability domain
- In domain
- Scaffold similarity
- 56.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 68.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 54.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 82.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 73.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.8%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 51.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.5%
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
- 34.7%
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
- 50.4%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 11850