Molecule card · MolClass #153458
Clc1ccc(NC(=O)c2cccc(NC(=O)c3sccc3)c2)c(Cl)c1
Clc1ccc(NC(=O)c2cccc(NC(=O)c3sccc3)c2)c(Cl)c1: 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
- 153458
- InChIKey
- YWXSOHWQTZZVDR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC1=CC=CC(=C1)C(=O)NC2=CC=C(Cl)C=C2Cl)C=3SC=CC3
- Standard InChI
- InChI=1S/C18H12Cl2N2O2S/c19-12-6-7-15(14(20)10-12)22-17(23)11-3-1-4-13(9-11)21-18(24)16-5-2-8-25-16/h1-10H,(H,21,24)(H,22,23)
- Stored Murcko scaffold
- s1cccc1[CH]Nc2cccc([CH]Nc3ccccc3)c2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 6
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 86.44 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 391.273 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 4.27
- 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
- 99.9%
- Applicability domain
- In domain
- Scaffold similarity
- 59.8%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 90.7%
- Applicability domain
- In domain
- Scaffold similarity
- 63.9%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 90.7%
- Applicability domain
- In domain
- Scaffold similarity
- 65.8%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
inactive
- Model confidence
- 71.9%
- Applicability domain
- In domain
- Scaffold similarity
- 72.0%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 79.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.2%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 92.6%
- Applicability domain
- In domain
- Scaffold similarity
- 54.3%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Inactive
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.0%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 59.6%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 67.3%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans+
- Model confidence
- 75.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 43.9%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle+
- Model confidence
- 99.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.2%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi-
- Model confidence
- 69.6%
- Applicability domain
- In domain
- Scaffold similarity
- 54.7%
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
- 49.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB+
- Model confidence
- 65.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 34.2%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
nonmutagen
- Model confidence
- 67.0%
- Applicability domain
- In domain
- Scaffold similarity
- 52.3%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
none
- Model confidence
- 59.2%
- Applicability domain
- In domain
- Scaffold similarity
- 51.2%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 93.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 41.9%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 62.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 47.6%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 78.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.7%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 87.3%
- Applicability domain
- Outside domain
- Scaffold similarity
- 48.9%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.