Structure of molecule 4371

Molecule card · MolClass #4371

2310-17-0

2310-17-0: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

2 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
4371
InChIKey
IOUNQDKNJZEDEP-UHFFFAOYSA-N
Canonical SMILES
CCOP(OCC)(=S)SCN2C(=O)Oc1cc(ccc12)Cl
Standard InChI
InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
Stored Murcko scaffold
n1coc2ccccc12

Registry normalization: MIGRATED_RAW. 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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
115.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
367.811 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.96
CDK 2.12 · 2026-08-19

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
89.9%
Applicability domain
In domain
Scaffold similarity
70.4%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.4%
Applicability domain
In domain
Scaffold similarity
70.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
79.6%
Applicability domain
Outside domain
Scaffold similarity
38.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
57.1%
Applicability domain
Outside domain
Scaffold similarity
40.1%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
71.9%
Applicability domain
Outside domain
Scaffold similarity
33.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
57.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
98.8%
Applicability domain
Outside domain
Scaffold similarity
35.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
65.6%
Applicability domain
Outside domain
Scaffold similarity
30.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
90.0%
Applicability domain
In domain
Scaffold similarity
64.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
98.3%
Applicability domain
In domain
Scaffold similarity
61.4%

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
41.3%

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
26.9%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
94.6%
Applicability domain
Outside domain
Scaffold similarity
35.5%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 2310-17-0

  • Ames Categorization

    Dataset #6 · 2310-17-0