Molecule card · MolClass #80461
HTS 05534
HTS 05534: 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 05534Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80461
- InChIKey
- BWHKFQLAZFINNK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c3cc(C(=O)NNc1cccc(c1)Cl)n(Cc2ccccc2)n3
- Standard InChI
- InChI=1S/C21H23ClN4O/c1-21(2,3)19-13-18(26(25-19)14-15-8-5-4-6-9-15)20(27)24-23-17-11-7-10-16(22)12-17/h4-13,23H,14H2,1-3H3,(H,24,27)
- Stored Murcko scaffold
- n1ccc([CH]NNc2ccccc2)n1Cc3ccccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.887 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.217
- 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
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 89.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 80.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 33.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 77.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.7%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.8%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 70.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 23.9%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 80.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.8%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 86.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.7%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 58.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.5%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 78.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 05534