Molecule card · MolClass #150914

CCOC(=O)C(C(=O)OCC)c1ccc2cccc(O)c2n1

CCOC(=O)C(C(=O)OCC)c1ccc2cccc(O)c2n1: 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: 150914
InChIKey: SPCVJOAWSRWHGS-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)C(C(=O)OCC)C=1N=C2C(O)=CC=CC2=CC1
Standard InChI: InChI=1S/C16H17NO5/c1-3-21-15(19)13(16(20)22-4-2)11-9-8-10-6-5-7-12(18)14(10)17-11/h5-9,13,18H,3-4H2,1-2H3
Stored Murcko scaffold: n1cccc2ccccc12

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 7; CDK 2.12 · 2026-10-29
Topological polar surface area: 85.72 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 303.31 g/mol; CDK 2.12 · 2026-10-29
XLogP: 2.642; 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: In domain
Scaffold similarity: 83.6%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 97.0%
Applicability domain: In domain
Scaffold similarity: 84.3%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 93.6%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.0%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.9%
Applicability domain: In domain
Scaffold similarity: 81.6%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 60.8%
Applicability domain: In domain
Scaffold similarity: 89.5%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 63.4%
Applicability domain: In domain
Scaffold similarity: 80.4%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 93.5%
Applicability domain: In domain
Scaffold similarity: 60.0%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded 2026-10-29

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

Ensemble · model #12 · build #23

actin-

Model confidence: 87.2%
Applicability domain: In domain
Scaffold similarity: 96.4%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 90.9%
Applicability domain: In domain
Scaffold similarity: 81.1%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.9%
Applicability domain: In domain
Scaffold similarity: 65.1%

Recorded 2026-10-29

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 83.5%
Applicability domain: In domain
Scaffold similarity: 84.4%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inactive

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 97.6%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 67.0%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 71.0%
Applicability domain: In domain
Scaffold similarity: 100.0%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 77.9%
Applicability domain: In domain
Scaffold similarity: 98.8%

Recorded 2026-10-29

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 95.3%

Recorded 2026-10-29

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 94.0%
Applicability domain: In domain
Scaffold similarity: 92.8%

Recorded 2026-10-29

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: In domain
Scaffold similarity: 54.6%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 90.1%
Applicability domain: In domain
Scaffold similarity: 95.1%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.