Molecule card · MolClass #153908

CS(O)(=O)=O.Nc1ncnc2n(cnc12)C1CCCC1

CS(O)(=O)=O.Nc1ncnc2n(cnc12)C1CCCC1: 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: 153908
InChIKey: AJMDRSJHCYQPQI-UHFFFAOYSA-N
Canonical SMILES: O=S(=O)(O)C.N=1C=NC2=C(N=CN2C3CCCC3)C1N
Standard InChI: InChI=1S/C10H13N5.CH4O3S/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7;1-5(2,3)4/h5-7H,1-4H2,(H2,11,12,13);1H3,(H,2,3,4)
Stored Murcko scaffold: n1cnc2c(ncn2C3CCCC3)c1

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 00771#229
26665800#28607

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 1; CDK 2.12 · 2026-10-31
Topological polar surface area: 132.37 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 299.351 g/mol; CDK 2.12 · 2026-10-31
XLogP: 0.389; 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: 99.1%
Applicability domain: Outside domain
Scaffold similarity: 26.0%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.0%
Applicability domain: Outside domain
Scaffold similarity: 26.2%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 93.6%
Applicability domain: In domain
Scaffold similarity: 69.0%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.4%
Applicability domain: In domain
Scaffold similarity: 68.1%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 82.6%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 74.1%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 58.5%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.5%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 94.2%
Applicability domain: Outside domain
Scaffold similarity: 27.8%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 77.8%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 67.1%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

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: 65.6%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 49.9%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.0%
Applicability domain: In domain
Scaffold similarity: 58.0%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 90.2%
Applicability domain: In domain
Scaffold similarity: 63.3%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 96.2%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

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: 92.6%
Applicability domain: In domain
Scaffold similarity: 51.1%

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: 31.4%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 76.1%
Applicability domain: In domain
Scaffold similarity: 65.6%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.