Molecule card · MolClass #151240

COC(=O)CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1c1ccc(OC)cc1

COC(=O)CCSC1=Nc2sc3COC(C)(C)Cc3c2C(=O)N1c1ccc(OC)cc1: 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: 151240
InChIKey: WAGUQSFOTPIOAI-UHFFFAOYSA-N
Canonical SMILES: O=C(OC)CCSC1=NC=2SC3=C(C2C(=O)N1C4=CC=C(OC)C=C4)CC(OC3)(C)C
Standard InChI: InChI=1S/C22H24N2O5S2/c1-22(2)11-15-16(12-29-22)31-19-18(15)20(26)24(13-5-7-14(27-3)8-6-13)21(23-19)30-10-9-17(25)28-4/h5-8H,9-12H2,1-4H3
Stored Murcko scaffold: N1=CN([CH]c2c1sc3c2CCOC3)c4ccccc4

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.

1972901#16202
3807-1386#24691

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: 130.97 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 460.569 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.735; 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: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 30.7%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 94.8%
Applicability domain: In domain
Scaffold similarity: 69.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.4%
Applicability domain: In domain
Scaffold similarity: 67.9%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.8%
Applicability domain: Outside domain
Scaffold similarity: 25.9%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 54.1%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.5%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 51.5%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 71.3%

Recorded 2026-10-29

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: 36.0%

Recorded 2026-10-29

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: 25.8%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.7%

Recorded 2026-10-29

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: 37.5%

Recorded 2026-10-29

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: 26.5%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 24.3%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 65.0%
Applicability domain: Outside domain
Scaffold similarity: 26.0%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 90.2%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-10-29

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: 24.7%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 88.9%
Applicability domain: Outside domain
Scaffold similarity: 25.2%

Recorded 2026-10-29

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: 20.7%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 80.6%
Applicability domain: Outside domain
Scaffold similarity: 26.8%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.