Molecule card · MolClass #80940
DSHS 00978
DSHS 00978: 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
- DSHS 00978Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80940
- InChIKey
- XXAVHEGULGKMAR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1ccncc1)c2cc(ccc2Sc3ccc(cc3)Cl)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C18H12ClN3O3S/c19-12-1-4-15(5-2-12)26-17-6-3-14(22(24)25)11-16(17)18(23)21-13-7-9-20-10-8-13/h1-11H,(H,20,21,23)
- Stored Murcko scaffold
- n1ccc(cc1)N[CH]c2ccccc2Sc3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 385.826 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.45
- 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
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 55.6%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 60.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 55.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.0%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 85.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.9%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 39.7%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.3%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 50.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.3%
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
- 40.1%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 76.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.0%
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
- 37.5%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 69.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 40.5%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · DSHS 00978