Molecule card · MolClass #153406

Cc1cc(C)c(c(C)c1)S(=O)(=O)NCc1ccccn1

Cc1cc(C)c(c(C)c1)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: 153406
InChIKey: RCBXQALFHNNNPJ-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(NCC1=NC=CC=C1)C=2C(=CC(=CC2C)C)C
Standard InChI: InChI=1S/C15H18N2O2S/c1-11-8-12(2)15(13(3)9-11)20(18,19)17-10-14-6-4-5-7-16-14/h4-9,17H,10H2,1-3H3
Stored Murcko scaffold: n1ccccc1CNSc2ccccc2

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.

CCOc1cc(C)c(cc1C(C)C)S(=O)(=O)NCc1ccccn1#153192
Cc1cc(I)ccc1S(=O)(=O)NCc1ccccn1#153407
CSc1ccc(cc1)S(=O)(=O)NCc1ccccn1#153437
Cc1ccc(C)c(c1)S(=O)(=O)NCc1ccccn1#153443
Cc1ccc(c(C)c1C)S(=O)(=O)NCc1ccccn1#153446
CCOc1cc(C)c(Cl)cc1S(=O)(=O)NCc1ccccn1#153447
Ic1ccc(cc1)S(=O)(=O)NCc1ccccn1#153455
CCOc1cc(C)c(cc1S(=O)(=O)NCc1ccccn1)C(C)C#153456
Brc1ccc(c(Br)c1)S(=O)(=O)NCc1ccccn1#153462
Cc1cc(C)c(cc1C)S(=O)(=O)NCc1ccccn1#153465
CCOc1cc(c(OCC)cc1C)S(=O)(=O)NCc1ccccn1#153466
Clc1cccc(Cl)c1S(=O)(=O)NCc1ccccn1#153475
Clc1cc(Cl)c(cc1Cl)S(=O)(=O)NCc1ccccn1#153484
CC(C)(C)c1ccc(cc1)S(=O)(=O)NCc1ccccn1#153485
Clc1ccc(c(Cl)c1Cl)S(=O)(=O)NCc1ccccn1#153494
Cc1cc(Br)c(cc1C)S(=O)(=O)NCc1ccccn1#153495
Cc1cc(c(Cl)cc1Cl)S(=O)(=O)NCc1ccccn1#153504
COc1c(C)cc(c(C)c1C)S(=O)(=O)NCc1ccccn1#153505

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-31
Rotatable bonds: 4; CDK 2.12 · 2026-10-31
Topological polar surface area: 67.44 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 290.382 g/mol; CDK 2.12 · 2026-10-31
XLogP: 2.307; 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: 47.1%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.4%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 92.3%
Applicability domain: In domain
Scaffold similarity: 60.5%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 81.4%
Applicability domain: In domain
Scaffold similarity: 55.1%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.4%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 59.4%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 57.8%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin+

Model confidence: 61.9%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 96.7%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 95.5%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

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: 87.6%
Applicability domain: In domain
Scaffold similarity: 55.2%

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: 40.6%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 30.1%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 60.2%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

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: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

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: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.1%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.