Molecule card · MolClass #80976
HTS 01584
HTS 01584: 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 01584Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80976
- InChIKey
- ASTMTCVUUGIQLX-UHFFFAOYSA-N
- Canonical SMILES
- O=C3N(C1Cc2ccccc2(C1))C(=O)SN3c4ccc(cc4Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H12ClN3O4S/c18-14-9-12(21(24)25)5-6-15(14)20-16(22)19(17(23)26-20)13-7-10-3-1-2-4-11(10)8-13/h1-6,9,13H,7-8H2
- Stored Murcko scaffold
- S1[CH]N([CH]N1c2ccccc2)C3Cc4ccccc4C3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.815 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.355
- 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
- 92.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.4%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 90.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 62.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.6%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.0%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 98.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.5%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.0%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 59.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 81.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 67.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 38.3%
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
- 34.8%
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
- Outside domain
- Scaffold similarity
- 29.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · HTS 01584