Structure of molecule 150782

Molecule card · MolClass #150782

[ClH-].Cc1c(C)c(C)c(CSC(=[NH2+])Nc2ccc(F)cc2)c(C)c1C

[ClH-].Cc1c(C)c(C)c(CSC(=[NH2+])Nc2ccc(F)cc2)c(C)c1C: 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
150782
InChIKey
PNYSVHOBAWSTBI-UHFFFAOYSA-O
Canonical SMILES
[ClH-].FC1=CC=C(C=C1)NC(SCC=2C(=C(C(=C(C2C)C)C)C)C)=[NH2+]
Standard InChI
InChI=1S/C19H23FN2S.ClH/c1-11-12(2)14(4)18(15(5)13(11)3)10-23-19(21)22-17-8-6-16(20)7-9-17;/h6-9H,10H2,1-5H3,(H2,21,22);1H/q;-1/p+1
Stored Murcko scaffold
S([CH]Nc1ccccc1)Cc2ccccc2

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
1
CDK 2.12 · 2026-10-28
Hydrogen bond donors
2
CDK 2.12 · 2026-10-28
Rotatable bonds
5
CDK 2.12 · 2026-10-28
Topological polar surface area
62.92 Ų
CDK 2.12 · 2026-10-28
Molecular weight
367.933 g/mol
CDK 2.12 · 2026-10-28
XLogP
6.222
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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence
51.4%
Applicability domain
In domain
Scaffold similarity
66.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
65.8%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
57.1%
Applicability domain
Outside domain
Scaffold similarity
31.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
75.9%
Applicability domain
Outside domain
Scaffold similarity
32.8%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
32.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
43.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
32.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
85.9%
Applicability domain
Outside domain
Scaffold similarity
29.3%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
62.3%
Applicability domain
Outside domain
Scaffold similarity
37.8%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
97.9%
Applicability domain
Outside domain
Scaffold similarity
38.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
80.2%
Applicability domain
Outside domain
Scaffold similarity
32.1%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
28.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
69.1%
Applicability domain
Outside domain
Scaffold similarity
36.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence
87.1%
Applicability domain
In domain
Scaffold similarity
64.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
84.1%
Applicability domain
In domain
Scaffold similarity
68.8%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
87.5%
Applicability domain
Outside domain
Scaffold similarity
33.2%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
57.3%
Applicability domain
Outside domain
Scaffold similarity
36.7%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
83.3%
Applicability domain
Outside domain
Scaffold similarity
31.4%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
86.2%
Applicability domain
Outside domain
Scaffold similarity
37.5%

Recorded

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
36.2%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
70.9%
Applicability domain
Outside domain
Scaffold similarity
33.2%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.