Molecule card · MolClass #154602
Sc1nccc(n1)c1ccc(Cl)cc1
Sc1nccc(n1)c1ccc(Cl)cc1: molecular structure, identifiers, source datasets and 21 saved model results in MolClass.
0 source records · 21 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 154602
- InChIKey
- TWKIWOOKHPWUIM-UHFFFAOYSA-N
- Canonical SMILES
- ClC=1C=CC(=CC1)C2=NC(S)=NC=C2
- Standard InChI
- InChI=1S/C10H7ClN2S/c11-8-3-1-7(2-4-8)9-5-6-12-10(14)13-9/h1-6H,(H,12,13,14)
- Stored Murcko scaffold
- n1cnc(cc1)-c2ccccc2
Registry normalization: IMPORTED_CDK_2_12. 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.
- ROSUVASTATIN#2272
- 659644#10938
- 1981251#15900
- 3026805#16005
- ZINC22059517#23713
- 103556348#25226
- 24808401#30044
- 16952930#44473
- AZM74#92112
- CN(C)c1cc(nc(N)n1)c1ccccc1#150921
- Nc1cc(nc(N)n1)c1ccc(Cl)cc1#154486
- CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O#156074
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 1
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 64.58 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 222.695 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 2.847
- CDK 2.12 · 2026-10-31
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
Yeast Bioactive Library Cross-Kingdom - msp_ce_emb
Ensemble · model #157 · build #247
non-active
- Model confidence
- 62.1%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.7%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
active
- Model confidence
- 56.4%
- Applicability domain
- In domain
- Scaffold similarity
- 50.3%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
inactive
- Model confidence
- 79.6%
- Applicability domain
- In domain
- Scaffold similarity
- 75.2%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 88.9%
- Applicability domain
- In domain
- Scaffold similarity
- 82.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 71.4%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 76.9%
- Applicability domain
- In domain
- Scaffold similarity
- 51.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 75.5%
- Applicability domain
- In domain
- Scaffold similarity
- 56.4%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 80.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.1%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 72.1%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 52.0%
- Applicability domain
- In domain
- Scaffold similarity
- 68.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 74.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.7%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 94.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.1%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 88.4%
- Applicability domain
- In domain
- Scaffold similarity
- 72.5%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inactive
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 49.8%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 94.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 36.5%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 77.0%
- Applicability domain
- In domain
- Scaffold similarity
- 54.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 56.1%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
Accumulates
- Model confidence
- 87.3%
- Applicability domain
- In domain
- Scaffold similarity
- 56.3%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
No Synergy
- Model confidence
- 87.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 42.9%
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
- 30.3%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 81.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 46.2%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.