Molecule card · MolClass #151487

O=C(CCC1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1cnc2ccccc2n1

O=C(CCC1CCCCC1)Nc1ccc(cc1)S(=O)(=O)Nc1cnc2ccccc2n1: 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: 151487
InChIKey: DKRLEBCCJUYVOY-UHFFFAOYSA-N
Canonical SMILES: O=C(NC1=CC=C(C=C1)S(=O)(=O)NC2=NC3=CC=CC=C3N=C2)CCC4CCCCC4
Standard InChI: InChI=1S/C23H26N4O3S/c28-23(15-10-17-6-2-1-3-7-17)25-18-11-13-19(14-12-18)31(29,30)27-22-16-24-20-8-4-5-9-21(20)26-22/h4-5,8-9,11-14,16-17H,1-3,6-7,10,15H2,(H,25,28)(H,26,27)
Stored Murcko scaffold: n1cc(nc2ccccc12)NSc3ccc(cc3)N[CH]CCC4CCCCC4

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: 7; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-29
Rotatable bonds: 8; CDK 2.12 · 2026-10-29
Topological polar surface area: 109.43 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 438.544 g/mol; CDK 2.12 · 2026-10-29
XLogP: 4.903; CDK 2.12 · 2026-10-29

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: 41.4%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 72.9%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 97.9%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 55.9%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 82.6%
Applicability domain: Outside domain
Scaffold similarity: 38.1%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.6%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.1%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 82.3%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 81.2%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-10-29

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: 34.7%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-10-29

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: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-10-29

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: 37.2%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 88.0%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 74.0%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-10-29

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: 44.3%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 62.3%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-10-29

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: 29.3%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 52.5%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.