Structure of molecule 154583

Molecule card · MolClass #154583

COc1ccc(cc1)c1c(sc(SC)c1C#N)C(O)=O

COc1ccc(cc1)c1c(sc(SC)c1C#N)C(O)=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
154583
InChIKey
CGHMBDXBFGRSNF-UHFFFAOYSA-N
Canonical SMILES
N#CC1=C(SC(C(=O)O)=C1C2=CC=C(OC)C=C2)SC
Standard InChI
InChI=1S/C14H11NO3S2/c1-18-9-5-3-8(4-6-9)11-10(7-15)14(19-2)20-12(11)13(16)17/h3-6H,1-2H3,(H,16,17)
Stored Murcko scaffold
s1ccc(c1)-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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-10-31
Hydrogen bond donors
1
CDK 2.12 · 2026-10-31
Rotatable bonds
4
CDK 2.12 · 2026-10-31
Topological polar surface area
123.86 Ų
CDK 2.12 · 2026-10-31
Molecular weight
305.375 g/mol
CDK 2.12 · 2026-10-31
XLogP
2.48
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
42.4%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
99.3%
Applicability domain
Outside domain
Scaffold similarity
44.9%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
96.6%
Applicability domain
In domain
Scaffold similarity
57.7%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
85.0%
Applicability domain
In domain
Scaffold similarity
53.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.3%
Applicability domain
Outside domain
Scaffold similarity
38.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
63.8%
Applicability domain
Outside domain
Scaffold similarity
31.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
87.6%
Applicability domain
Outside domain
Scaffold similarity
30.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
77.2%
Applicability domain
Outside domain
Scaffold similarity
33.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
52.3%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
61.9%
Applicability domain
Outside domain
Scaffold similarity
45.2%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
96.7%
Applicability domain
Outside domain
Scaffold similarity
35.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.5%
Applicability domain
Outside domain
Scaffold similarity
33.5%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
81.2%
Applicability domain
Outside domain
Scaffold similarity
41.7%

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
32.1%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
51.0%
Applicability domain
Outside domain
Scaffold similarity
28.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
82.0%
Applicability domain
Outside domain
Scaffold similarity
41.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
81.5%
Applicability domain
Outside domain
Scaffold similarity
43.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
88.9%
Applicability domain
Outside domain
Scaffold similarity
36.9%

Recorded

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
32.3%

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
19.7%

Recorded

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
32.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.