Molecule card · MolClass #151960

Cl.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1

Cl.CCc1ccc(CCOc2ccc(CC3SC(=O)NC3=O)cc2)nc1: 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: 151960
InChIKey: GHUUBYQTCDQWRA-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C1SC(C(=O)N1)CC2=CC=C(OCCC3=NC=C(C=C3)CC)C=C2
Standard InChI: InChI=1S/C19H20N2O3S.ClH/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17;/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23);1H
Stored Murcko scaffold: n1ccccc1CCOc2ccc(cc2)CC3S[CH]N[CH]3

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.

PIOGLITAZONE HYDROCHLORIDE#2395

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 7; CDK 2.12 · 2026-10-30
Topological polar surface area: 93.59 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 392.901 g/mol; CDK 2.12 · 2026-10-30
XLogP: 2.853; CDK 2.12 · 2026-10-30

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: 98.4%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 92.2%
Applicability domain: Outside domain
Scaffold similarity: 46.6%

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.9%
Applicability domain: Outside domain
Scaffold similarity: 46.7%

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 50.2%
Applicability domain: Outside domain
Scaffold similarity: 33.1%

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 53.7%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 78.0%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 63.6%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.0%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

Recorded 2026-11-02

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

Ensemble · model #2 · build #244

app-

Model confidence: 60.6%
Applicability domain: Outside domain
Scaffold similarity: 30.3%

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.3%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-11-02

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: 38.4%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.4%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 67.6%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 87.2%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 74.2%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 88.3%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-10-30

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: 39.0%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 96.0%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.