Molecule card · MolClass #156471

O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(cc1)S(=O)(=O)c1ccc(NC(=O)CCCCCCCCCCCCC2CCCC2)cc1

O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(cc1)S(=O)(=O)c1ccc(NC(=O)CCCCCCCCCCCCC2CCCC2)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: 156471
InChIKey: OOSYXMPLIGBCDA-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)CCCCCCCCCCCCC3CCCC3)CCCCCCCCCCCCC4CCCC4
Standard InChI: InChI=1S/C48H76N2O4S/c51-47(31-19-15-11-7-3-1-5-9-13-17-25-41-27-21-22-28-41)49-43-33-37-45(38-34-43)55(53,54)46-39-35-44(36-40-46)50-48(52)32-20-16-12-8-4-2-6-10-14-18-26-42-29-23-24-30-42/h33-42H,1-32H2,(H,49,51)(H,50,52)
Stored Murcko scaffold: S(c1ccc(cc1)N[CH]CCCCCCCCCCCCC2CCCC2)c3ccc(cc3)N[CH]CCCCCCCCCCCCC4CCCC4

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 · 2026-11-03
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-03
Rotatable bonds: 32; CDK 2.12 · 2026-11-03
Topological polar surface area: 100.72 Å²; CDK 2.12 · 2026-11-03
Molecular weight: 777.196 g/mol; CDK 2.12 · 2026-11-03
XLogP: 18.278; CDK 2.12 · 2026-11-03

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: 90.8%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 78.9%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-11-03

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 51.0%
Applicability domain: In domain
Scaffold similarity: 61.2%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 91.3%
Applicability domain: In domain
Scaffold similarity: 57.3%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 66.0%
Applicability domain: In domain
Scaffold similarity: 51.3%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.2%
Applicability domain: Outside domain
Scaffold similarity: 46.8%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 92.0%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

Recorded 2026-11-03

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 52.9%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-11-03

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

Ensemble · model #12 · build #23

actin-

Model confidence: 76.6%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-11-03

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 75.4%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 95.8%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-11-03

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 92.4%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-11-03

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: 50.0%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 82.8%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 48.3%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 72.3%
Applicability domain: In domain
Scaffold similarity: 53.4%

Recorded 2026-11-03

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 97.2%
Applicability domain: Outside domain
Scaffold similarity: 48.1%

Recorded 2026-11-03

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 76.5%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-11-03

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: 32.2%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.8%
Applicability domain: Outside domain
Scaffold similarity: 50.0%

Recorded 2026-11-03

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.