Molecule card · MolClass #154851

COC(=O)CSc1sc2cc(Cl)ccc2n1

COC(=O)CSc1sc2cc(Cl)ccc2n1: 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: 154851
InChIKey: XYHBHAVDSNKJLB-UHFFFAOYSA-N
Canonical SMILES: O=C(OC)CSC1=NC=2C=CC(Cl)=CC2S1
Standard InChI: InChI=1S/C10H8ClNO2S2/c1-14-9(13)5-15-10-12-7-3-2-6(11)4-8(7)16-10/h2-4H,5H2,1H3
Stored Murcko scaffold: n1csc2ccccc12

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.

LOPAC 00397#985
2-MERCAPTOBENZOTHIAZOLE#2116
24072-75-1#2553
136-95-8#2878
94-45-1#3074
5464-79-9#4058
1747-60-0#4255
120-75-2#4295
19952-47-7#5502
18691-97-9#5675
533-30-2#6133
29927-08-0#6336
95-16-9#6948
1477-42-5#7046
6285-57-0#8946
972324#10596
1946549#15921
1060996#16548
2070060#17696
1946514#18310

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-31
Rotatable bonds: 4; CDK 2.12 · 2026-10-31
Topological polar surface area: 92.73 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 273.762 g/mol; CDK 2.12 · 2026-10-31
XLogP: 2.366; 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: In domain
Scaffold similarity: 60.6%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.0%
Applicability domain: In domain
Scaffold similarity: 59.1%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 89.3%
Applicability domain: In domain
Scaffold similarity: 82.5%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 90.4%
Applicability domain: In domain
Scaffold similarity: 83.1%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.8%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 93.8%
Applicability domain: In domain
Scaffold similarity: 53.2%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 58.7%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 95.9%
Applicability domain: In domain
Scaffold similarity: 55.6%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 68.8%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin+

Model confidence: 78.2%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 77.8%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 82.9%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 91.2%
Applicability domain: In domain
Scaffold similarity: 57.8%

Recorded 2026-10-31

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: 49.4%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 71.0%
Applicability domain: In domain
Scaffold similarity: 61.1%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 98.0%
Applicability domain: In domain
Scaffold similarity: 70.1%

Recorded 2026-10-31

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: 47.1%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-10-31

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 79.1%
Applicability domain: Outside domain
Scaffold similarity: 26.0%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 49.4%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.