Molecule card · MolClass #153572

CCOC(=O)C1C(N2C(=O)C(SC2=NC=1C)=Cc1sccc1)c1ccc(OC)c(OC)c1

CCOC(=O)C1C(N2C(=O)C(SC2=NC=1C)=Cc1sccc1)c1ccc(OC)c(OC)c1: 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: 153572
InChIKey: RQQGGPAHTWASFP-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)C1=C(N=C2SC(=CC=3SC=CC3)C(=O)N2C1C4=CC=C(OC)C(OC)=C4)C
Standard InChI: InChI=1S/C23H22N2O5S2/c1-5-30-22(27)19-13(2)24-23-25(21(26)18(32-23)12-15-7-6-10-31-15)20(19)14-8-9-16(28-3)17(11-14)29-4/h6-12,20H,5H2,1-4H3
Stored Murcko scaffold: N=1C=CC(c2ccccc2)N3[CH]C(SC13)=Cc4sccc4

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: 5; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 0; CDK 2.12 · 2026-10-31
Rotatable bonds: 7; CDK 2.12 · 2026-10-31
Topological polar surface area: 130.97 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 470.564 g/mol; CDK 2.12 · 2026-10-31
XLogP: 2.355; CDK 2.12 · 2026-10-31

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: 34.7%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 96.4%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 92.3%
Applicability domain: In domain
Scaffold similarity: 57.2%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 62.1%
Applicability domain: In domain
Scaffold similarity: 66.5%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.1%
Applicability domain: Outside domain
Scaffold similarity: 26.8%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 63.9%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin+

Model confidence: 62.6%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.4%
Applicability domain: Outside domain
Scaffold similarity: 26.7%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.0%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 78.1%
Applicability domain: In domain
Scaffold similarity: 50.3%

Recorded 2026-10-31

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: 30.7%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 56.0%
Applicability domain: Outside domain
Scaffold similarity: 24.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 26.6%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 76.0%
Applicability domain: Outside domain
Scaffold similarity: 27.2%

Recorded 2026-10-31

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: 25.1%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 93.0%
Applicability domain: Outside domain
Scaffold similarity: 29.4%

Recorded 2026-10-31

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: 21.7%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 30.9%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.