Molecule card · MolClass #66949
HTS 07134
HTS 07134: 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
- HTS 07134Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 66949
- InChIKey
- ZNAWJWFMKKSTJM-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc2nc(cn2(c1))c3ccc4OCCOc4(c3)
- Standard InChI
- InChI=1S/C16H14N2O2/c1-11-2-5-16-17-13(10-18(16)9-11)12-3-4-14-15(8-12)20-7-6-19-14/h2-5,8-10H,6-7H2,1H3
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3ccc4OCCOc4c3
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.76 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.295 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.915
- 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
- 65.0%
- Applicability domain
- In domain
- Scaffold similarity
- 62.1%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 61.5%
- Applicability domain
- In domain
- Scaffold similarity
- 60.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 59.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 78.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 55.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 30.7%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 57.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 81.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 97.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.4%
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
- 27.9%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 84.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 07134