Molecule card · MolClass #153579
CCN(CC)c1ccc(cc1)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O
CCN(CC)c1ccc(cc1)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O: 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
- 153579
- InChIKey
- DQOUEARQFXLKAG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN1C(=S)SC(=CC2=CC=C(C=C2)N(CC)CC)C1=O)C=3C=CC=CC3
- Standard InChI
- InChI=1S/C21H21N3O2S2/c1-3-23(4-2)17-12-10-15(11-13-17)14-18-20(26)24(21(27)28-18)22-19(25)16-8-6-5-7-9-16/h5-14H,3-4H2,1-2H3,(H,22,25)
- Stored Murcko scaffold
- S1[CH]N([CH]C1=Cc2ccccc2)N[CH]c3ccccc3
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.
- 1331-0061#24890
- 49642442#34428
- CCOc1cc(ccc1O)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O#152360
- Oc1ccc(cc1)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O#153316
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-10-31
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-10-31
- Rotatable bonds
- 7
- CDK 2.12 · 2026-10-31
- Topological polar surface area
- 110.04 Ų
- CDK 2.12 · 2026-10-31
- Molecular weight
- 411.543 g/mol
- CDK 2.12 · 2026-10-31
- XLogP
- 4.695
- 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
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.1%
Recorded
Yeast Bioactive Library Cross-Kingdom - msp_ce
Ensemble · model #156 · build #246
non-active
- Model confidence
- 96.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 37.2%
Recorded
Mitochondrial Fusion
Ensemble · model #19 · build #137
active
- Model confidence
- 78.7%
- Applicability domain
- In domain
- Scaffold similarity
- 70.0%
Recorded
Anti-fungal drug pump selectivity
Ensemble · model #18 · build #29
active
- Model confidence
- 91.6%
- Applicability domain
- In domain
- Scaffold similarity
- 64.4%
Recorded
Toxcicity
Ensemble · model #17 · build #28
toxicity reported
- Model confidence
- 68.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.5%
Recorded
Molecule Aggregation
Ensemble · model #16 · build #27
Aggregator
- Model confidence
- 81.8%
- Applicability domain
- In domain
- Scaffold similarity
- 54.2%
Recorded
Metabolite Likeness
Ensemble · model #15 · build #26
ZINC
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 35.7%
Recorded
Thrombin Model
Ensemble · model #14 · build #25
Active
- Model confidence
- 83.7%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.9%
Recorded
Molecule Autofluorescence
LibSVM · model #13 · build #152
Autofluorescence
- Model confidence
- 100.0%
- Applicability domain
- In domain
- Scaffold similarity
- 65.9%
Recorded
ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts
Ensemble · model #12 · build #23
actin-
- Model confidence
- 89.5%
- Applicability domain
- Outside domain
- Scaffold similarity
- 50.0%
Recorded
BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations
J48 · model #11 · build #157
betacelltrans-
- Model confidence
- 71.4%
- Applicability domain
- Outside domain
- Scaffold similarity
- 27.3%
Recorded
Cell Cycle Activation/Inhibition
NaiveBayes · model #10 · build #21
cellcycle-
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 44.9%
Recorded
HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction
Ensemble · model #9 · build #20
Hsp90_ppi+
- Model confidence
- 51.9%
- Applicability domain
- Outside domain
- Scaffold similarity
- 32.8%
Recorded
Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum
LibSVM · model #8 · build #159
inhibitor
- Model confidence
- 100.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Blood Brain Barrier
RandomForest · model #7 · build #151
BBB-
- Model confidence
- 52.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 24.4%
Recorded
Derivation and validation of toxicophores for mutagenicity prediction
RandomForest · model #6 · build #15
mutagen
- Model confidence
- 69.0%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.4%
Recorded
Benchmark data set for in silico prediction of Ames mutagenicity
Ensemble2 · model #5 · build #134
Toxic
- Model confidence
- 80.8%
- Applicability domain
- Outside domain
- Scaffold similarity
- 28.1%
Recorded
A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans
NaiveBayes · model #4 · build #14
none
- Model confidence
- 99.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 26.9%
Recorded
Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole
Ensemble · model #3 · build #17
Flu.Synergy
- Model confidence
- 56.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.4%
Recorded
ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties
Ensemble · model #2 · build #244
app-
- Model confidence
- 60.6%
- Applicability domain
- Outside domain
- Scaffold similarity
- 20.1%
Recorded
Chemical genetics reveals a complex functional ground state of neural stem cells
Ensemble · model #1 · build #16
Mutual
- Model confidence
- 86.2%
- Applicability domain
- Outside domain
- Scaffold similarity
- 29.6%
Recorded
Source datasets
Dataset registrations and identifiers stored in MolClass.
No dataset registrations recorded.