Molecule card · MolClass #80996
HTS 05396
HTS 05396: 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 05396Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80996
- InChIKey
- NAZALSCLQNQQLZ-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccn2cc(nc2(c1))c3ccc(c(C)c3)Cl
- Standard InChI
- InChI=1S/C16H15ClN2/c1-3-12-6-7-19-10-15(18-16(19)9-12)13-4-5-14(17)11(2)8-13/h4-10H,3H2,1-2H3
- Stored Murcko scaffold
- n1c(cn2ccccc12)-c3ccccc3
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.
View all molecules with this 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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.757 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.086
- 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
- 75.3%
- Applicability domain
- In domain
- Scaffold similarity
- 87.3%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.7%
- Applicability domain
- In domain
- Scaffold similarity
- 85.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 78.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.7%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 81.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 96.1%
- Applicability domain
- In domain
- Scaffold similarity
- 50.6%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 80.4%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 91.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.3%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 71.0%
- Applicability domain
- In domain
- Scaffold similarity
- 63.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 67.4%
- Applicability domain
- In domain
- Scaffold similarity
- 69.5%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 79.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.6%
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
- 30.3%
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
- In domain
- Scaffold similarity
- 51.8%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 05396