Molecule card · MolClass #155814

COC(=O)C(N)CS.Cl

COC(=O)C(N)CS.Cl: 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: 155814
InChIKey: WHOHXJZQBJXAKL-UHFFFAOYSA-N
Canonical SMILES: Cl.O=C(OC)C(N)CS
Standard InChI: InChI=1S/C4H9NO2S.ClH/c1-7-4(6)3(5)2-8;/h3,8H,2,5H2,1H3;1H
Stored Murcko scaffold: Not recorded

Registry normalization: IMPORTED_CDK_2_12. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

No scaffold is recorded for the current calculation version. This can mean an acyclic structure or an incomplete calculation; it does not mean outside the model domain.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 1; CDK 2.12 · 2026-11-01
Rotatable bonds: 3; CDK 2.12 · 2026-11-01
Topological polar surface area: 91.12 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 171.647 g/mol; CDK 2.12 · 2026-11-01
XLogP: 0.424; 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.

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 98.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 89.6%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 65.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 97.4%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 99.1%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence: 76.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 50.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 98.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 52.8%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

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: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-02

Yeast Bioactive Library Cross-Kingdom - msp_ce_emb

Ensemble · model #157 · build #247

non-active

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 64.9%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 74.6%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 77.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 66.7%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 75.3%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 90.8%
Applicability domain: Undetermined
Scaffold similarity: Not recorded

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.