Molecule card · MolClass #155204

CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(O)=O.OC(=O)C=CC(O)=O

CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(O)=O.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: 155204
InChIKey: OYFJQPXVCSSHAI-UHFFFAOYSA-N
Canonical SMILES: O=C(O)C=CC(=O)O.O=C(O)C1N(C(=O)C(NC(C(=O)OCC)CCC=2C=CC=CC2)C)CCC1
Standard InChI: InChI=1S/C20H28N2O5.C4H4O4/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25;5-3(6)1-2-4(7)8/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25);1-2H,(H,5,6)(H,7,8)
Stored Murcko scaffold: c1ccc(cc1)CCCNC[CH]N2CCCC2

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.

enalapril#1281
Lisinopril#1593
76547-98-3#5559
103179234#25422
O.O.NCCCCC(NC(CCc1ccccc1)C(O)=O)C(=O)N1CCCC1C(O)=O#155324

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-11-01
Hydrogen bond donors: 4; CDK 2.12 · 2026-11-01
Rotatable bonds: 13; CDK 2.12 · 2026-11-01
Topological polar surface area: 170.54 Å²; CDK 2.12 · 2026-11-01
Molecular weight: 492.52 g/mol; CDK 2.12 · 2026-11-01
XLogP: 1.694; 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: 92.3%
Applicability domain: In domain
Scaffold similarity: 97.3%

Recorded 2026-11-01

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.1%
Applicability domain: In domain
Scaffold similarity: 82.7%

Recorded 2026-11-01

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 70.3%
Applicability domain: In domain
Scaffold similarity: 83.2%

Recorded 2026-11-01

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 60.8%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-11-01

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 74.4%
Applicability domain: In domain
Scaffold similarity: 74.2%

Recorded 2026-11-01

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.1%

Recorded 2026-11-01

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 87.3%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-11-01

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 68.3%
Applicability domain: In domain
Scaffold similarity: 73.4%

Recorded 2026-11-01

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 91.0%
Applicability domain: In domain
Scaffold similarity: 76.1%

Recorded 2026-11-01

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 63.4%
Applicability domain: In domain
Scaffold similarity: 78.8%

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: 44.4%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.7%

Recorded 2026-11-01

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 84.1%
Applicability domain: In domain
Scaffold similarity: 67.3%

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: In domain
Scaffold similarity: 66.6%

Recorded 2026-11-01

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 81.8%
Applicability domain: In domain
Scaffold similarity: 67.0%

Recorded 2026-11-01

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 90.6%
Applicability domain: In domain
Scaffold similarity: 83.9%

Recorded 2026-11-01

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

Ensemble · model #12 · build #23

actin-

Model confidence: 85.9%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-11-01

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 88.9%
Applicability domain: In domain
Scaffold similarity: 67.8%

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: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.3%

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: In domain
Scaffold similarity: 67.6%

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: 94.6%
Applicability domain: In domain
Scaffold similarity: 79.2%

Recorded 2026-11-01

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.