Molecule card · MolClass #156148

[ClH-].Cl.Cc1nc(N)cc(C[n+]2csc(CCO)c2C)n1

[ClH-].Cl.Cc1nc(N)cc(C[n+]2csc(CCO)c2C)n1: 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: 156148
InChIKey: VKTULTGGWPKUOT-UHFFFAOYSA-N
Canonical SMILES: Cl.[ClH-].OCCC=1SC=[N+](C1C)CC2=NC(=NC(N)=C2)C
Standard InChI: InChI=1S/C12H17N4OS.2ClH/c1-8-11(3-4-17)18-7-16(8)6-10-5-12(13)15-9(2)14-10;;/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);2*1H/q+1;;-1
Stored Murcko scaffold: n1cnc(cc1)C[n+]2cscc2

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: 4; CDK 2.12 · 2026-11-02
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-02
Rotatable bonds: 4; CDK 2.12 · 2026-11-02
Topological polar surface area: 104.15 Å²; CDK 2.12 · 2026-11-02
Molecular weight: 338.278 g/mol; CDK 2.12 · 2026-11-02
XLogP: 1.492; CDK 2.12 · 2026-11-02

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 91.3%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-11-03

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.1%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-11-03

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 61.3%
Applicability domain: Outside domain
Scaffold similarity: 31.5%

Recorded 2026-11-03

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 25.2%

Recorded 2026-11-03

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 34.2%

Recorded 2026-11-03

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 32.5%

Recorded 2026-11-03

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 61.5%
Applicability domain: Outside domain
Scaffold similarity: 19.7%

Recorded 2026-11-03

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 59.7%
Applicability domain: Outside domain
Scaffold similarity: 23.6%

Recorded 2026-11-03

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.4%
Applicability domain: Outside domain
Scaffold similarity: 30.9%

Recorded 2026-11-03

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 84.5%
Applicability domain: Outside domain
Scaffold similarity: 26.5%

Recorded 2026-11-03

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: 24.3%

Recorded 2026-11-03

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 79.0%
Applicability domain: Outside domain
Scaffold similarity: 21.2%

Recorded 2026-11-03

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.9%
Applicability domain: Outside domain
Scaffold similarity: 24.3%

Recorded 2026-11-03

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 81.8%
Applicability domain: Outside domain
Scaffold similarity: 26.3%

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 79.4%
Applicability domain: Outside domain
Scaffold similarity: 26.3%

Recorded 2026-11-02

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 25.2%

Recorded 2026-11-02

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

Ensemble · model #12 · build #23

actin-

Model confidence: 61.4%
Applicability domain: Outside domain
Scaffold similarity: 24.6%

Recorded 2026-11-02

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 93.3%
Applicability domain: Outside domain
Scaffold similarity: 22.8%

Recorded 2026-11-02

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: 26.4%

Recorded 2026-11-02

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: 24.6%

Recorded 2026-11-02

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 98.0%
Applicability domain: Outside domain
Scaffold similarity: 31.8%

Recorded 2026-11-02

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.