Molecule card · MolClass #80879
BTB 13766
BTB 13766: 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 13766Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80879
- InChIKey
- QBOOSWWAGVCMMU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)CC2CCC(CC2)=NOC(=O)C3CCCCC3
- Standard InChI
- InChI=1S/C21H29NO3/c1-24-20-13-9-17(10-14-20)15-16-7-11-19(12-8-16)22-25-21(23)18-5-3-2-4-6-18/h9-10,13-14,16,18H,2-8,11-12,15H2,1H3
- Stored Murcko scaffold
- N(O[CH]C1CCCCC1)=C2CCC(Cc3ccccc3)CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.409
- 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
- 73.0%
- Applicability domain
- In domain
- Scaffold similarity
- 58.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 67.6%
- Applicability domain
- In domain
- Scaffold similarity
- 62.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 51.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 68.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 68.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 53.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 69.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 76.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.9%
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
- 35.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 76.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 13766