Structure of molecule 154959

Molecule card · MolClass #154959

NC(=NO)c1csc(n1)c1ccc(F)cc1F

NC(=NO)c1csc(n1)c1ccc(F)cc1F: 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
154959
InChIKey
GHPGODRHTJYHPC-UHFFFAOYSA-N
Canonical SMILES
FC=1C=CC(=C(F)C1)C2=NC(=CS2)C(=NO)N
Standard InChI
InChI=1S/C10H7F2N3OS/c11-5-1-2-6(7(12)3-5)10-14-8(4-17-10)9(13)15-16/h1-4,16H,(H2,13,15)
Stored Murcko scaffold
n1ccsc1-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 · 2026-11-01
Hydrogen bond donors
2
CDK 2.12 · 2026-11-01
Rotatable bonds
2
CDK 2.12 · 2026-11-01
Topological polar surface area
99.74 Ų
CDK 2.12 · 2026-11-01
Molecular weight
255.245 g/mol
CDK 2.12 · 2026-11-01
XLogP
2.26
CDK 2.12 · 2026-11-01

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
In domain
Scaffold similarity
57.1%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
74.2%
Applicability domain
In domain
Scaffold similarity
58.3%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
88.7%
Applicability domain
In domain
Scaffold similarity
68.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.1%
Applicability domain
In domain
Scaffold similarity
68.4%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
76.7%
Applicability domain
Outside domain
Scaffold similarity
31.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
53.9%
Applicability domain
Outside domain
Scaffold similarity
40.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
82.1%
Applicability domain
Outside domain
Scaffold similarity
42.3%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence
53.8%
Applicability domain
Outside domain
Scaffold similarity
37.6%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
47.1%

Recorded

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

Ensemble · model #12 · build #23

actin-

Model confidence
54.0%
Applicability domain
Outside domain
Scaffold similarity
48.9%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
90.9%
Applicability domain
Outside domain
Scaffold similarity
26.5%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
56.5%
Applicability domain
Outside domain
Scaffold similarity
22.5%

Recorded

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
43.4%

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
37.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
77.0%
Applicability domain
Outside domain
Scaffold similarity
29.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence
54.0%
Applicability domain
Outside domain
Scaffold similarity
44.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
72.0%
Applicability domain
Outside domain
Scaffold similarity
42.3%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
55.9%
Applicability domain
Outside domain
Scaffold similarity
38.6%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
87.9%
Applicability domain
Outside domain
Scaffold similarity
31.4%

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
19.3%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.1%
Applicability domain
Outside domain
Scaffold similarity
37.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.