Molecule card · MolClass #151271

CCOC(=O)C(NC(=O)CN1c2ccccc2C(=O)c2ccccc12)C(=O)OCC

CCOC(=O)C(NC(=O)CN1c2ccccc2C(=O)c2ccccc12)C(=O)OCC: 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: 151271
InChIKey: FIGGNTGAJIWJSD-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)C(NC(=O)CN1C=2C=CC=CC2C(=O)C=3C=CC=CC31)C(=O)OCC
Standard InChI: InChI=1S/C22H22N2O6/c1-3-29-21(27)19(22(28)30-4-2)23-18(25)13-24-16-11-7-5-9-14(16)20(26)15-10-6-8-12-17(15)24/h5-12,19H,3-4,13H2,1-2H3,(H,23,25)
Stored Murcko scaffold: c1ccc2Nc3ccccc3[CH]c2c1

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.

1915712#12795
85146501#29180
24821354#46222

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-10-29
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-29
Rotatable bonds: 10; CDK 2.12 · 2026-10-29
Topological polar surface area: 102.01 Å²; CDK 2.12 · 2026-10-29
Molecular weight: 410.421 g/mol; CDK 2.12 · 2026-10-29
XLogP: 3.318; 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: 52.7%

Recorded 2026-10-29

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 90.6%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-10-29

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 86.8%
Applicability domain: In domain
Scaffold similarity: 73.0%

Recorded 2026-10-29

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 67.9%
Applicability domain: In domain
Scaffold similarity: 69.1%

Recorded 2026-10-29

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 64.6%
Applicability domain: In domain
Scaffold similarity: 58.7%

Recorded 2026-10-29

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 57.6%
Applicability domain: In domain
Scaffold similarity: 52.4%

Recorded 2026-10-29

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.3%

Recorded 2026-10-29

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 58.1%
Applicability domain: Outside domain
Scaffold similarity: 38.8%

Recorded 2026-10-29

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 53.2%

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: 67.7%

Recorded 2026-10-29

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 88.9%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-10-29

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 87.3%
Applicability domain: Outside domain
Scaffold similarity: 40.7%

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: 52.4%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-10-29

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-10-29

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 78.2%
Applicability domain: In domain
Scaffold similarity: 51.9%

Recorded 2026-10-29

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-10-29

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 89.3%
Applicability domain: In domain
Scaffold similarity: 52.6%

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: Outside domain
Scaffold similarity: 39.9%

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: 91.1%
Applicability domain: In domain
Scaffold similarity: 50.0%

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: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-10-29

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 87.0%
Applicability domain: In domain
Scaffold similarity: 51.8%

Recorded 2026-10-29

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.