Molecule card · MolClass #154997

Cc1ccc(cc1)S(=O)(=O)N1CCN(CCOc2ccccc2)CC1

Cc1ccc(cc1)S(=O)(=O)N1CCN(CCOc2ccccc2)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: 154997
InChIKey: POXOKTBHWDKHAX-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(C1=CC=C(C=C1)C)N2CCN(CCOC=3C=CC=CC3)CC2
Standard InChI: InChI=1S/C19H24N2O3S/c1-17-7-9-19(10-8-17)25(22,23)21-13-11-20(12-14-21)15-16-24-18-5-3-2-4-6-18/h2-10H,11-16H2,1H3
Stored Murcko scaffold: O(c1ccccc1)CCN2CCN(Sc3ccccc3)CC2

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: 4; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 0; CDK 2.12 · 2026-11-01
Rotatable bonds: 6; CDK 2.12 · 2026-11-01
Topological polar surface area: 58.23 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 360.472 g/mol; CDK 2.12 · 2026-11-01
XLogP: 2.917; CDK 2.12 · 2026-11-01

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: 97.1%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 93.5%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 53.4%
Applicability domain: In domain
Scaffold similarity: 58.4%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 82.7%
Applicability domain: In domain
Scaffold similarity: 61.2%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 38.6%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 75.1%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 86.7%
Applicability domain: In domain
Scaffold similarity: 62.1%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-11-01

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: 35.4%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.2%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 71.0%
Applicability domain: In domain
Scaffold similarity: 50.0%

Recorded 2026-11-01

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: 44.8%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 72.0%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 66.8%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-11-01

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: 36.6%

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 40.6%

Recorded 2026-11-01

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

Ensemble · model #2 · build #244

app+

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 27.5%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 57.9%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.