Molecule card · MolClass #151697

CCOc1ccc(cc1)[N+]1CC(O)(N2CCCSC2=1)c1ccc(OC(F)F)cc1

CCOc1ccc(cc1)[N+]1CC(O)(N2CCCSC2=1)c1ccc(OC(F)F)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: 151697
InChIKey: DJNKCQHILUVDDI-UHFFFAOYSA-N
Canonical SMILES: FC(F)OC1=CC=C(C=C1)C2(O)N3C(SCCC3)=[N+](C=4C=CC(OCC)=CC4)C2
Standard InChI: InChI=1S/C21H23F2N2O3S/c1-2-27-17-10-6-16(7-11-17)24-14-21(26,25-12-3-13-29-20(24)25)15-4-8-18(9-5-15)28-19(22)23/h4-11,19,26H,2-3,12-14H2,1H3/q+1
Stored Murcko scaffold: S1C=2N(CCC1)C(c3ccccc3)C[N+]2c4ccccc4

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.

1982516#15776
COc1ccc(cc1)C1(O)C[N+](=C2SCCCN21)c1ccc(Br)cc1#151695

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 6; CDK 2.12 · 2026-10-29
Topological polar surface area: 70.24 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 421.483 g/mol; CDK 2.12 · 2026-10-29
XLogP: 5.555; 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: 99.1%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

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: 35.9%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 96.2%
Applicability domain: In domain
Scaffold similarity: 62.7%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.4%
Applicability domain: In domain
Scaffold similarity: 59.2%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 64.1%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 76.3%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 74.9%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.7%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 67.6%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 68.9%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.1%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 32.9%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 72.0%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 73.2%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

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: 30.4%

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: 91.1%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

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: 28.1%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.