Molecule card · MolClass #152360

CCOc1cc(ccc1O)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O

CCOc1cc(ccc1O)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 models

Structure and identifiers

MolClass ID: 152360
InChIKey: LENPUVBYYKKUIH-UHFFFAOYSA-N
Canonical SMILES: O=C(NN1C(=S)SC(=CC2=CC=C(O)C(OCC)=C2)C1=O)C=3C=CC=CC3
Standard InChI: InChI=1S/C19H16N2O4S2/c1-2-25-15-10-12(8-9-14(15)22)11-16-18(24)21(19(26)27-16)20-17(23)13-6-4-3-5-7-13/h3-11,22H,2H2,1H3,(H,20,23)
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
Oc1ccc(cc1)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O#153316
CCN(CC)c1ccc(cc1)C=C1SC(=S)N(NC(=O)c2ccccc2)C1=O#153579

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 6; CDK 2.12 · 2026-10-30
Topological polar surface area: 136.26 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 400.474 g/mol; CDK 2.12 · 2026-10-30
XLogP: 3.304; CDK 2.12 · 2026-10-30

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 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 98.7%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 81.8%
Applicability domain: In domain
Scaffold similarity: 70.0%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 74.0%
Applicability domain: In domain
Scaffold similarity: 64.4%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 73.9%
Applicability domain: Outside domain
Scaffold similarity: 27.5%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.5%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 65.5%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 65.9%

Recorded 2026-10-30

ActinPolymerization: inhibit actin polymerization in PIP2-stimulated Xenopus egg extracts

Ensemble · model #12 · build #23

actin+

Model confidence: 73.6%
Applicability domain: Outside domain
Scaffold similarity: 50.0%

Recorded 2026-10-30

BetaCellTransdifferentiation: To identify compounds that cause differentiation of Endocrine cell populations

J48 · model #11 · build #157

betacelltrans-

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 27.3%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-10-30

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.8%

Recorded 2026-10-30

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: 29.6%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 87.7%
Applicability domain: Outside domain
Scaffold similarity: 24.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 50.0%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 65.5%
Applicability domain: Outside domain
Scaffold similarity: 28.1%

Recorded 2026-10-30

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 26.9%

Recorded 2026-10-30

Cross-species discovery of syncretic drug combinations that potentiate the antifungal fluconazole

Ensemble · model #3 · build #17

No Synergy

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 29.4%

Recorded 2026-10-30

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: 20.1%

Recorded 2026-10-30

Chemical genetics reveals a complex functional ground state of neural stem cells

Ensemble · model #1 · build #16

Mutual

Model confidence: 83.4%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.