Molecule card · MolClass #54001
HTS 06986
HTS 06986: 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 06986Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 54001
- InChIKey
- HVJZTEOCIVDJJN-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(Nc1ccc(cc1)N2CCCCC2)c3cc(Cl)sc3Cl
- Standard InChI
- InChI=1S/C15H16Cl2N2O2S2/c16-14-10-13(15(17)22-14)23(20,21)18-11-4-6-12(7-5-11)19-8-2-1-3-9-19/h4-7,10,18H,1-3,8-9H2
- Stored Murcko scaffold
- s1ccc(SNc2ccc(cc2)N3CCCCC3)c1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 391.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.794
- 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
- 50.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 76.3%
- Applicability domain
- In domain
- Scaffold similarity
- 50.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 62.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.8%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.4%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.7%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 70.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 31.1%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 85.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.6%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 93.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.4%
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
- 33.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 55.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.2%
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
- 35.7%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 06986