Molecule card · MolClass #62554
BTB 12794
BTB 12794: 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 12794Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 62554
- InChIKey
- XAAPDJDEQUCOGM-UHFFFAOYSA-N
- Canonical SMILES
- Cl.OC(COc1ccc(cc1)C34(CC2CC(CC(C2)C3)C4))CN5CCCCC5
- Standard InChI
- InChI=1S/C24H35NO2.ClH/c26-22(16-25-8-2-1-3-9-25)17-27-23-6-4-21(5-7-23)24-13-18-10-19(14-24)12-20(11-18)15-24;/h4-7,18-20,22,26H,1-3,8-17H2;1H
- Stored Murcko scaffold
- O(c1ccc(cc1)C23CC4CC(CC(C4)C2)C3)CCCN5CCCCC5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 406.002 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.522
- 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
- 76.8%
- Applicability domain
- In domain
- Scaffold similarity
- 64.5%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 93.7%
- Applicability domain
- In domain
- Scaffold similarity
- 64.2%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- In domain
- Scaffold similarity
- 53.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 77.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 51.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 88.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 63.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 92.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.9%
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
- Outside domain
- Scaffold similarity
- 43.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 58.2%
- Applicability domain
- In domain
- Scaffold similarity
- 53.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · BTB 12794