Molecule card · MolClass #153654

CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.OC(=O)C=CC(O)=O

CC(C)(C)NCC(O)COc1nsnc1N1CCOCC1.OC(=O)C=CC(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: 153654
InChIKey: WLRMANUAADYWEA-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C=CC(=O)O.OC(COC1=NSN=C1N2CCOCC2)CNC(C)(C)C
Standard InChI: InChI=1S/C13H24N4O3S.C4H4O4/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17;5-3(6)1-2-4(7)8/h10,14,18H,4-9H2,1-3H3;1-2H,(H,5,6)(H,7,8)
Stored Murcko scaffold: n1snc(c1)N2CCOCC2

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: 10; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 4; CDK 2.12 · 2026-10-31
Rotatable bonds: 9; CDK 2.12 · 2026-10-31
Topological polar surface area: 182.58 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 432.494 g/mol; CDK 2.12 · 2026-10-31
XLogP: 0.861; CDK 2.12 · 2026-10-31

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: 96.0%
Applicability domain: In domain
Scaffold similarity: 61.3%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 73.2%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 75.5%
Applicability domain: Outside domain
Scaffold similarity: 28.3%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 84.3%
Applicability domain: Outside domain
Scaffold similarity: 26.4%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence: 96.4%
Applicability domain: Outside domain
Scaffold similarity: 25.6%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 53.6%
Applicability domain: Outside domain
Scaffold similarity: 21.7%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 43.8%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 52.6%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

Recorded 2026-11-01

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: 20.9%

Recorded 2026-11-01

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

Ensemble · model #2 · build #244

app-

Model confidence: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 40.0%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.5%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-11-01

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: 26.6%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 89.4%
Applicability domain: Outside domain
Scaffold similarity: 26.3%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 55.5%
Applicability domain: Outside domain
Scaffold similarity: 25.2%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 28.0%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 95.2%
Applicability domain: Outside domain
Scaffold similarity: 23.0%

Recorded 2026-10-31

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 97.8%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-10-31

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: 23.8%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 56.4%
Applicability domain: Outside domain
Scaffold similarity: 40.2%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.