Molecule card · MolClass #81428
XBX 00124
XBX 00124: 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
- XBX 00124Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81428
- InChIKey
- BWCAVNWKMVHLFW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(cc(C)c1(O))C2(CCCCC2)c3cc(C)c(O)c(C)c3
- Standard InChI
- InChI=1S/C22H28O2/c1-14-10-18(11-15(2)20(14)23)22(8-6-5-7-9-22)19-12-16(3)21(24)17(4)13-19/h10-13,23-24H,5-9H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)C2(c3ccccc3)CCCCC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 324.457 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.793
- 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
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 84.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 85.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
no toxicity reported
- Model confidence
- 51.1%
- Applicability domain
- In domain
- Scaffold similarity
- 83.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 64.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
HMDB
- Model confidence
- 53.5%
- Applicability domain
- In domain
- Scaffold similarity
- 68.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 66.1%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 72.3%
- Applicability domain
- In domain
- Scaffold similarity
- 60.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 78.0%
- Applicability domain
- In domain
- Scaffold similarity
- 86.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 69.1%
- Applicability domain
- In domain
- Scaffold similarity
- 87.0%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 98.6%
- Applicability domain
- In domain
- Scaffold similarity
- 62.8%
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
- In domain
- Scaffold similarity
- 51.8%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 82.3%
- Applicability domain
- In domain
- Scaffold similarity
- 77.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · XBX 00124