Molecule card · MolClass #154117

Cl.Cc1ccccc1N1CCN(CC1)S(=O)(=O)CC12CCC(CC1NC(=O)C(N)CCS(C)(=O)=O)C2(C)C

Cl.Cc1ccccc1N1CCN(CC1)S(=O)(=O)CC12CCC(CC1NC(=O)C(N)CCS(C)(=O)=O)C2(C)C: 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: 154117
InChIKey: GIUFQWFJHXXXEQ-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C(NC1CC2CCC1(CS(=O)(=O)N3CCN(C=4C=CC=CC4C)CC3)C2(C)C)C(N)CCS(=O)(=O)C
Standard InChI: InChI=1S/C26H42N4O5S2.ClH/c1-19-7-5-6-8-22(19)29-12-14-30(15-13-29)37(34,35)18-26-11-9-20(25(26,2)3)17-23(26)28-24(31)21(27)10-16-36(4,32)33;/h5-8,20-21,23H,9-18,27H2,1-4H3,(H,28,31);1H
Stored Murcko scaffold: S(N1CCN(c2ccccc2)CC1)CC34CCC(CC3)C4

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 01324#606
11957584#9455

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 10; CDK 2.12 · 2026-10-31
Topological polar surface area: 146.64 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 591.23 g/mol; CDK 2.12 · 2026-10-31
XLogP: 3.743; 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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 83.4%
Applicability domain: In domain
Scaffold similarity: 57.8%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.4%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 52.0%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.7%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 53.2%
Applicability domain: In domain
Scaffold similarity: 51.7%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 93.8%
Applicability domain: Outside domain
Scaffold similarity: 31.9%

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: 97.6%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

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: 59.5%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 76.0%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 62.4%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-10-31

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: 41.2%

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: 89.1%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

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: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.1%
Applicability domain: In domain
Scaffold similarity: 59.5%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.