Molecule card · MolClass #153035

COc1ccc(cc1NC(=O)c1ccccc1F)S(=O)(=O)NCc1ccccn1

COc1ccc(cc1NC(=O)c1ccccc1F)S(=O)(=O)NCc1ccccn1: 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: 153035
InChIKey: QZCAGCBOMGWNPA-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1=CC(=CC=C1OC)S(=O)(=O)NCC2=NC=CC=C2)C=3C=CC=CC3F
Standard InChI: InChI=1S/C20H18FN3O4S/c1-28-19-10-9-15(29(26,27)23-13-14-6-4-5-11-22-14)12-18(19)24-20(25)16-7-2-3-8-17(16)21/h2-12,23H,13H2,1H3,(H,24,25)
Stored Murcko scaffold: n1ccccc1CNSc2cccc(c2)N[CH]c3ccccc3

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 · 2026-10-30
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-30
Rotatable bonds: 8; CDK 2.12 · 2026-10-30
Topological polar surface area: 105.77 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 415.44 g/mol; CDK 2.12 · 2026-10-30
XLogP: 2.465; 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.

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: 44.7%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 86.3%
Applicability domain: Outside domain
Scaffold similarity: 47.2%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 90.7%
Applicability domain: In domain
Scaffold similarity: 60.1%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 92.3%
Applicability domain: In domain
Scaffold similarity: 59.7%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 76.8%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 71.3%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 90.1%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 69.6%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-30

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: 37.6%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 77.7%
Applicability domain: Outside domain
Scaffold similarity: 32.0%

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: 99.0%
Applicability domain: Outside domain
Scaffold similarity: 47.9%

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: 40.5%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 70.6%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

Recorded 2026-10-30

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: 39.3%

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: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-10-30

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: 28.7%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.5%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.