Structure of molecule 150786

Molecule card · MolClass #150786

[ClH-].NC(=[NH2+])SCc1onc(n1)c1ccc(Cl)cc1

[ClH-].NC(=[NH2+])SCc1onc(n1)c1ccc(Cl)cc1: 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
150786
InChIKey
MATWUXULHXFOSP-UHFFFAOYSA-O
Canonical SMILES
[ClH-].ClC=1C=CC(=CC1)C2=NOC(=N2)CSC(N)=[NH2+]
Standard InChI
InChI=1S/C10H9ClN4OS.ClH/c11-7-3-1-6(2-4-7)9-14-8(16-15-9)5-17-10(12)13;/h1-4H,5H2,(H3,12,13);1H/q;-1/p+1
Stored Murcko scaffold
n1ocnc1-c2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
2
CDK 2.12 · 2026-10-28
Hydrogen bond donors
2
CDK 2.12 · 2026-10-28
Rotatable bonds
4
CDK 2.12 · 2026-10-28
Topological polar surface area
115.83 Ų
CDK 2.12 · 2026-10-28
Molecular weight
306.193 g/mol
CDK 2.12 · 2026-10-28
XLogP
2.608
CDK 2.12 · 2026-10-28

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
92.6%
Applicability domain
Outside domain
Scaffold similarity
48.5%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
68.1%
Applicability domain
In domain
Scaffold similarity
52.2%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
86.3%
Applicability domain
In domain
Scaffold similarity
66.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
88.9%
Applicability domain
In domain
Scaffold similarity
60.3%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
67.0%
Applicability domain
Outside domain
Scaffold similarity
27.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
93.8%
Applicability domain
Outside domain
Scaffold similarity
42.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
92.0%
Applicability domain
Outside domain
Scaffold similarity
31.4%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
58.3%
Applicability domain
Outside domain
Scaffold similarity
30.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
59.9%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
61.6%
Applicability domain
Outside domain
Scaffold similarity
32.4%

Recorded

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

J48 · model #11 · build #157

betacelltrans+

Model confidence
72.7%
Applicability domain
Outside domain
Scaffold similarity
24.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
99.6%
Applicability domain
Outside domain
Scaffold similarity
21.4%

Recorded

HSP90 PPI Inhibition: qHTS Assay for Disrupters of an Hsp90 Co-Chaperone Interaction

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
91.3%
Applicability domain
In domain
Scaffold similarity
60.8%

Recorded

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
34.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
60.0%
Applicability domain
Outside domain
Scaffold similarity
22.6%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
51.9%
Applicability domain
Outside domain
Scaffold similarity
31.6%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
93.5%
Applicability domain
Outside domain
Scaffold similarity
32.4%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
99.5%
Applicability domain
Outside domain
Scaffold similarity
37.5%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
89.9%
Applicability domain
Outside domain
Scaffold similarity
41.8%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
Outside domain
Scaffold similarity
20.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
Outside domain
Scaffold similarity
30.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.