Molecule card · MolClass #153902

Cl.Clc1cccc2c1cccc2S(=O)(=O)N1CCCNCC1

Cl.Clc1cccc2c1cccc2S(=O)(=O)N1CCCNCC1: 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: 153902
InChIKey: ZNRYCIVTNLZOGI-UHFFFAOYSA-N
Canonical SMILES: Cl.O=S(=O)(C=1C=CC=C2C(Cl)=CC=CC21)N3CCNCCC3
Standard InChI: InChI=1S/C15H17ClN2O2S.ClH/c16-14-6-1-5-13-12(14)4-2-7-15(13)21(19,20)18-10-3-8-17-9-11-18;/h1-2,4-7,17H,3,8-11H2;1H
Stored Murcko scaffold: S(c1cccc2ccccc12)N3CCNCCC3

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.

LOPAC 00752#168
LOPAC 00979#580
Cl.Ic1cccc2c1cccc2S(=O)(=O)N1CCCNCC1#153969

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: 2; CDK 2.12 · 2026-10-31
Topological polar surface area: 57.79 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 361.288 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.272; 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: 97.1%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 50.1%
Applicability domain: Outside domain
Scaffold similarity: 43.5%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 68.5%
Applicability domain: In domain
Scaffold similarity: 68.3%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 69.2%
Applicability domain: In domain
Scaffold similarity: 64.7%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 55.7%
Applicability domain: In domain
Scaffold similarity: 53.6%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.7%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 65.5%
Applicability domain: In domain
Scaffold similarity: 77.0%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 62.2%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-10-31

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: 35.5%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 98.8%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

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: 68.9%
Applicability domain: In domain
Scaffold similarity: 51.4%

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: In domain
Scaffold similarity: 64.7%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 72.7%
Applicability domain: Outside domain
Scaffold similarity: 29.1%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.7%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

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: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

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: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 25.2%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 91.8%
Applicability domain: In domain
Scaffold similarity: 63.3%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.