Structure of molecule 156126

Molecule card · MolClass #156126

CC=CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(O)=O

CC=CC1CSC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(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
156126
InChIKey
WDLWHQDACQUCJR-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C1=C(C=CC)CSC2N1C(=O)C2NC(=O)C(N)C3=CC=C(O)C=C3
Standard InChI
InChI=1S/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)
Stored Murcko scaffold
S1CC=CN2[CH]C(N[CH]Cc3ccccc3)C12

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
8
CDK 2.12 · 2026-11-02
Hydrogen bond donors
4
CDK 2.12 · 2026-11-02
Rotatable bonds
6
CDK 2.12 · 2026-11-02
Topological polar surface area
158.26 Ų
CDK 2.12 · 2026-11-02
Molecular weight
389.427 g/mol
CDK 2.12 · 2026-11-02
XLogP
0.592
CDK 2.12 · 2026-11-02

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
96.0%
Applicability domain
In domain
Scaffold similarity
77.8%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
87.4%
Applicability domain
In domain
Scaffold similarity
79.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
72.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
50.2%
Applicability domain
Outside domain
Scaffold similarity
30.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
67.8%
Applicability domain
Outside domain
Scaffold similarity
32.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.9%
Applicability domain
Outside domain
Scaffold similarity
29.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
79.5%
Applicability domain
Outside domain
Scaffold similarity
47.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
88.0%
Applicability domain
In domain
Scaffold similarity
53.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
69.7%
Applicability domain
In domain
Scaffold similarity
54.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
98.0%
Applicability domain
Outside domain
Scaffold similarity
28.9%

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
30.0%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
69.1%
Applicability domain
In domain
Scaffold similarity
75.9%

Recorded

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
29.0%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
65.0%
Applicability domain
Outside domain
Scaffold similarity
33.3%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
83.3%
Applicability domain
Outside domain
Scaffold similarity
36.9%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
52.6%
Applicability domain
Outside domain
Scaffold similarity
32.3%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
72.7%
Applicability domain
Outside domain
Scaffold similarity
33.1%

Recorded

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
29.2%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
75.9%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
94.6%
Applicability domain
In domain
Scaffold similarity
80.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.