Molecule card · MolClass #155300

CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O

CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC2CCC(C)CC2)C1=O: 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: 155300
InChIKey: WIGIZIANZCJQQY-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1CCC(C)CC1)NS(=O)(=O)C2=CC=C(C=C2)CCNC(=O)N3C(=O)C(=C(C)C3)CC
Standard InChI: InChI=1S/C24H34N4O5S/c1-4-21-17(3)15-28(22(21)29)24(31)25-14-13-18-7-11-20(12-8-18)34(32,33)27-23(30)26-19-9-5-16(2)6-10-19/h7-8,11-12,16,19H,4-6,9-10,13-15H2,1-3H3,(H,25,31)(H2,26,27,30)
Stored Murcko scaffold: S(N[CH]NC1CCCCC1)c2ccc(cc2)CCN[CH]N3[CH]C=CC3

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.

Glimepiride#1300

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 3; CDK 2.12 · 2026-11-01
Rotatable bonds: 11; CDK 2.12 · 2026-11-01
Topological polar surface area: 133.06 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 490.618 g/mol; CDK 2.12 · 2026-11-01
XLogP: 3.791; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-11-01

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 87.4%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 46.1%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 94.9%
Applicability domain: Outside domain
Scaffold similarity: 48.1%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin+

Model confidence: 52.6%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 69.1%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

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: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-11-01

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.6%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 87.3%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 71.9%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

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: 43.4%

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: 91.1%
Applicability domain: In domain
Scaffold similarity: 67.6%

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: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: In domain
Scaffold similarity: 50.0%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.