Structure of molecule 150917

Molecule card · MolClass #150917

Cc1ccc(c2nsnc12)S(=O)(=O)NCC(O)=O

Cc1ccc(c2nsnc12)S(=O)(=O)NCC(O)=O: 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
150917
InChIKey
MLMBKZSBMZUMBA-UHFFFAOYSA-N
Canonical SMILES
O=C(O)CNS(=O)(=O)C1=CC=C(C2=NSN=C21)C
Standard InChI
InChI=1S/C9H9N3O4S2/c1-5-2-3-6(9-8(5)11-17-12-9)18(15,16)10-4-7(13)14/h2-3,10H,4H2,1H3,(H,13,14)
Stored Murcko scaffold
n1snc2ccccc12

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
7
CDK 2.12 · 2026-10-29
Hydrogen bond donors
2
CDK 2.12 · 2026-10-29
Rotatable bonds
4
CDK 2.12 · 2026-10-29
Topological polar surface area
145.87 Ų
CDK 2.12 · 2026-10-29
Molecular weight
287.318 g/mol
CDK 2.12 · 2026-10-29
XLogP
-1.5
CDK 2.12 · 2026-10-29

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
Outside domain
Scaffold similarity
31.3%

Recorded

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence
88.8%
Applicability domain
Outside domain
Scaffold similarity
36.0%

Recorded

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence
91.2%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
50.3%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
79.7%
Applicability domain
Outside domain
Scaffold similarity
31.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
97.5%
Applicability domain
Outside domain
Scaffold similarity
31.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
60.1%
Applicability domain
Outside domain
Scaffold similarity
31.4%

Recorded

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence
95.6%
Applicability domain
Outside domain
Scaffold similarity
26.3%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
35.4%

Recorded

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

Ensemble · model #12 · build #23

actin+

Model confidence
52.4%
Applicability domain
Outside domain
Scaffold similarity
31.4%

Recorded

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

J48 · model #11 · build #157

betacelltrans-

Model confidence
80.0%
Applicability domain
Outside domain
Scaffold similarity
28.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
84.6%
Applicability domain
Outside domain
Scaffold similarity
42.8%

Recorded

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence
94.9%
Applicability domain
Outside domain
Scaffold similarity
31.7%

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
33.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
84.1%
Applicability domain
Outside domain
Scaffold similarity
28.1%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
81.0%
Applicability domain
Outside domain
Scaffold similarity
34.7%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
96.3%
Applicability domain
Outside domain
Scaffold similarity
47.9%

Recorded

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
30.7%

Recorded

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

Ensemble · model #3 · build #17

No Synergy

Model confidence
90.5%
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
82.0%
Applicability domain
Outside domain
Scaffold similarity
25.5%

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
32.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.