Structure of molecule 156160

Molecule card · MolClass #156160

COCC1CSC2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C=1C(=O)OC(C)OC(=O)OC(C)C

COCC1CSC2C(NC(=O)C(=NOC)c3csc(N)n3)C(=O)N2C=1C(=O)OC(C)OC(=O)OC(C)C: 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
156160
InChIKey
LTINZAODLRIQIX-UHFFFAOYSA-N
Canonical SMILES
O=C(OC(OC(=O)C1=C(COC)CSC2N1C(=O)C2NC(=O)C(=NOC)C=3N=C(SC3)N)C)OC(C)C
Standard InChI
InChI=1S/C21H27N5O9S2/c1-9(2)33-21(30)35-10(3)34-19(29)15-11(6-31-4)7-36-18-14(17(28)26(15)18)24-16(27)13(25-32-5)12-8-37-20(22)23-12/h8-10,14,18H,6-7H2,1-5H3,(H2,22,23)(H,24,27)
Stored Murcko scaffold
n1cscc1[CH][CH]NC2[CH]N3C=CCSC32

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
12
CDK 2.12 · 2026-11-02
Hydrogen bond donors
2
CDK 2.12 · 2026-11-02
Rotatable bonds
14
CDK 2.12 · 2026-11-02
Topological polar surface area
234.51 Ų
CDK 2.12 · 2026-11-02
Molecular weight
557.6 g/mol
CDK 2.12 · 2026-11-02
XLogP
1.236
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
96.2%
Applicability domain
In domain
Scaffold similarity
59.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.3%
Applicability domain
In domain
Scaffold similarity
72.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
91.2%
Applicability domain
In domain
Scaffold similarity
68.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
Outside domain
Scaffold similarity
25.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
88.7%
Applicability domain
Outside domain
Scaffold similarity
26.9%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
37.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
22.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
54.4%
Applicability domain
Outside domain
Scaffold similarity
36.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
61.0%
Applicability domain
In domain
Scaffold similarity
50.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
71.2%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

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
22.2%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
29.3%

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
In domain
Scaffold similarity
70.4%

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
23.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
88.3%
Applicability domain
Outside domain
Scaffold similarity
23.7%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
56.2%
Applicability domain
Outside domain
Scaffold similarity
40.9%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
80.2%
Applicability domain
Outside domain
Scaffold similarity
22.1%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
85.7%
Applicability domain
Outside domain
Scaffold similarity
20.1%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
25.5%

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
70.4%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
70.5%
Applicability domain
In domain
Scaffold similarity
77.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.