Structure of molecule 151239

Molecule card · MolClass #151239

COC(=O)CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(C)=C

COC(=O)CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1CC(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
151239
InChIKey
PSWWYXKRLRSSPB-UHFFFAOYSA-N
Canonical SMILES
O=C(OC)CCSC1=NC=2SC3=C(C2C(=O)N1CC(=C)C)CC(OC3)(C)C
Standard InChI
InChI=1S/C19H24N2O4S2/c1-11(2)9-21-17(23)15-12-8-19(3,4)25-10-13(12)27-16(15)20-18(21)26-7-6-14(22)24-5/h1,6-10H2,2-5H3
Stored Murcko scaffold
n1cnc2sc3c(c2c1)CCOC3

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
6
CDK 2.12 · 2026-10-29
Hydrogen bond donors
0
CDK 2.12 · 2026-10-29
Rotatable bonds
7
CDK 2.12 · 2026-10-29
Topological polar surface area
121.74 Ų
CDK 2.12 · 2026-10-29
Molecular weight
408.538 g/mol
CDK 2.12 · 2026-10-29
XLogP
1.72
CDK 2.12 · 2026-10-29

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
99.5%
Applicability domain
Outside domain
Scaffold similarity
43.0%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
95.2%
Applicability domain
Outside domain
Scaffold similarity
39.5%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
94.1%
Applicability domain
In domain
Scaffold similarity
72.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
93.4%
Applicability domain
In domain
Scaffold similarity
69.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
83.8%
Applicability domain
Outside domain
Scaffold similarity
25.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
39.7%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
71.9%
Applicability domain
Outside domain
Scaffold similarity
31.9%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
53.2%
Applicability domain
Outside domain
Scaffold similarity
29.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
69.2%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
83.2%
Applicability domain
Outside domain
Scaffold similarity
45.0%

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
24.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
24.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence
91.6%
Applicability domain
Outside domain
Scaffold similarity
39.4%

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
29.2%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
53.0%
Applicability domain
Outside domain
Scaffold similarity
23.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
74.0%
Applicability domain
Outside domain
Scaffold similarity
28.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
95.1%
Applicability domain
Outside domain
Scaffold similarity
29.2%

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
26.4%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
90.5%
Applicability domain
Outside domain
Scaffold similarity
27.0%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.0%
Applicability domain
Outside domain
Scaffold similarity
19.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
86.2%
Applicability domain
Outside domain
Scaffold similarity
30.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.