Molecule card · MolClass #152968

O=C(CCc1ccc(cc1)S(=O)(=O)NCCc1ccccc1)NCc1ccccn1

O=C(CCc1ccc(cc1)S(=O)(=O)NCCc1ccccc1)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: 152968
InChIKey: LXJQOINABBPHEU-UHFFFAOYSA-N
Canonical SMILES: O=C(NCC1=NC=CC=C1)CCC2=CC=C(C=C2)S(=O)(=O)NCCC=3C=CC=CC3
Standard InChI: InChI=1S/C23H25N3O3S/c27-23(25-18-21-8-4-5-16-24-21)14-11-20-9-12-22(13-10-20)30(28,29)26-17-15-19-6-2-1-3-7-19/h1-10,12-13,16,26H,11,14-15,17-18H2,(H,25,27)
Stored Murcko scaffold: n1ccccc1CN[CH]CCc2ccc(SNCCc3ccccc3)cc2

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: 11; CDK 2.12 · 2026-10-30
Topological polar surface area: 96.54 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 423.53 g/mol; CDK 2.12 · 2026-10-30
XLogP: 2.672; 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: 45.2%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 56.4%
Applicability domain: Outside domain
Scaffold similarity: 46.6%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 92.6%
Applicability domain: In domain
Scaffold similarity: 53.0%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence: 79.8%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 76.8%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 51.7%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 83.9%
Applicability domain: In domain
Scaffold similarity: 61.5%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.6%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 83.6%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 42.6%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 77.0%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.3%

Recorded 2026-10-30

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: 46.9%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 40.3%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 70.4%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

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: 40.8%

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: 44.8%

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: 36.4%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.3%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.