Molecule card · MolClass #156573

CCOC(=O)Nc1c(=O)c(C2CC2)c(NC(=O)OCC)c(=O)c1C1CC1

CCOC(=O)Nc1c(=O)c(C2CC2)c(NC(=O)OCC)c(=O)c1C1CC1: 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: 156573
InChIKey: FMFBZYJDTUPLBV-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)NC=1C(=O)C(=C(NC(=O)OCC)C(=O)C1C2CC2)C3CC3
Standard InChI: InChI=1S/C18H22N2O6/c1-3-25-17(23)19-13-11(9-5-6-9)16(22)14(20-18(24)26-4-2)12(15(13)21)10-7-8-10/h9-10H,3-8H2,1-2H3,(H,19,23)(H,20,24)
Stored Murcko scaffold: c1cc(ccc1C2CC2)C3CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-11-04
Hydrogen bond donors: 2; CDK 2.12 · 2026-11-04
Rotatable bonds: 10; CDK 2.12 · 2026-11-04
Topological polar surface area: 110.8 Å²; CDK 2.12 · 2026-11-04
Molecular weight: 362.378 g/mol; CDK 2.12 · 2026-11-04
XLogP: 2.594; CDK 2.12 · 2026-11-04

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: 64.3%

Recorded 2026-11-04

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 88.3%
Applicability domain: In domain
Scaffold similarity: 63.0%

Recorded 2026-11-04

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 98.4%
Applicability domain: In domain
Scaffold similarity: 76.2%

Recorded 2026-11-04

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 75.0%
Applicability domain: In domain
Scaffold similarity: 72.0%

Recorded 2026-11-04

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence: 68.1%
Applicability domain: In domain
Scaffold similarity: 71.0%

Recorded 2026-11-04

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 93.8%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-11-04

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 58.9%
Applicability domain: In domain
Scaffold similarity: 65.3%

Recorded 2026-11-04

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 95.9%
Applicability domain: In domain
Scaffold similarity: 63.2%

Recorded 2026-11-04

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.6%

Recorded 2026-11-04

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

Ensemble · model #12 · build #23

actin-

Model confidence: 71.9%
Applicability domain: In domain
Scaffold similarity: 60.3%

Recorded 2026-11-04

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 72.7%
Applicability domain: In domain
Scaffold similarity: 55.9%

Recorded 2026-11-04

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.5%
Applicability domain: In domain
Scaffold similarity: 57.4%

Recorded 2026-11-04

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

Ensemble · model #9 · build #20

Hsp90_ppi+

Model confidence: 71.3%
Applicability domain: In domain
Scaffold similarity: 59.6%

Recorded 2026-11-04

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: 67.1%

Recorded 2026-11-04

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 72.1%
Applicability domain: In domain
Scaffold similarity: 54.8%

Recorded 2026-11-04

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 54.0%
Applicability domain: In domain
Scaffold similarity: 70.6%

Recorded 2026-11-04

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 78.2%
Applicability domain: In domain
Scaffold similarity: 75.4%

Recorded 2026-11-04

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: 62.9%

Recorded 2026-11-04

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: 74.2%

Recorded 2026-11-04

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

Ensemble · model #2 · build #244

app-

Model confidence: 77.4%
Applicability domain: Outside domain
Scaffold similarity: 46.5%

Recorded 2026-11-04

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.6%
Applicability domain: In domain
Scaffold similarity: 69.8%

Recorded 2026-11-04

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.