Molecule card · MolClass #150962

COC(=O)C1SC(SC=1C(=O)OC)=C1C(=S)C(C)(C)N(C(=O)C2CC2)c2ccc(C)cc21

COC(=O)C1SC(SC=1C(=O)OC)=C1C(=S)C(C)(C)N(C(=O)C2CC2)c2ccc(C)cc21: 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: 150962
InChIKey: QBPSZUJLKPDOAT-UHFFFAOYSA-N
Canonical SMILES: O=C(OC)C=1SC(SC1C(=O)OC)=C2C=3C=C(C=CC3N(C(=O)C4CC4)C(C2=S)(C)C)C
Standard InChI: InChI=1S/C23H23NO5S3/c1-11-6-9-14-13(10-11)15(18(30)23(2,3)24(14)19(25)12-7-8-12)22-31-16(20(26)28-4)17(32-22)21(27)29-5/h6,9-10,12H,7-8H2,1-5H3
Stored Murcko scaffold: S1C=CSC1=C2[CH]CN([CH]C3CC3)c4ccccc24

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.

No other molecules currently have this stored scaffold.

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: 6; CDK 2.12 · 2026-10-29
Topological polar surface area: 155.6 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 489.632 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.914; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 94.1%
Applicability domain: Outside domain
Scaffold similarity: 39.7%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 58.2%
Applicability domain: In domain
Scaffold similarity: 57.6%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.4%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 41.9%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 55.7%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 79.3%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 61.2%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin+

Model confidence: 57.3%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.6%

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: 58.3%
Applicability domain: Outside domain
Scaffold similarity: 46.7%

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: 42.7%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 60.9%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 87.5%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

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: 36.3%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 52.2%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

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: 97.2%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

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: 43.7%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.