Molecule card · MolClass #9
LOPAC 00569
LOPAC 00569: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.
4 source records · 13 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- AcetazolamideCompound induced Neuronal Stem Cell Differentiation · compound_nameAcetazolamideFlucanozole Synergizer · compound_name1986P.falciparum Sensitivity · compound_name103164735Liver Toxcicity · compound_name
- MolClass ID
- 9
- InChIKey
- BZKPWHYZMXOIDC-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc1nnc(s1)S(N)(=O)=O
- Standard InChI
- InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
- Stored Murcko scaffold
- n1ncsc1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 151.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 222.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.981
- 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
- 93.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 53.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 82.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Non-aggregator
- Model confidence
- 93.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 22.5%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 53.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
mutual
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 45.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 50.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 15.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 53.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 84.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.0%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 69.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
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
- 16.3%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app+
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 13.6%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 95.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.1%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 9
Flucanozole Synergizer
Dataset #3 · Acetazolamide
P.falciparum Sensitivity
Dataset #8 · 1986
Liver Toxcicity
Dataset #17 · 103164735