Molecule card · MolClass #154021

CN1CCCC1c1cccnc1.Cc1ccc(cc1)C(=O)OC(C(OC(=O)c1ccc(C)cc1)C(O)=O)C(O)=O

CN1CCCC1c1cccnc1.Cc1ccc(cc1)C(=O)OC(C(OC(=O)c1ccc(C)cc1)C(O)=O)C(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: 154021
InChIKey: GEGPCGHEPLKDLY-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(C(=O)O)C(OC(=O)C1=CC=C(C=C1)C)C(=O)O)C2=CC=C(C=C2)C.N=1C=CC=C(C1)C2N(C)CCC2
Standard InChI: InChI=1S/C20H18O8.C10H14N2/c1-11-3-7-13(8-4-11)19(25)27-15(17(21)22)16(18(23)24)28-20(26)14-9-5-12(2)6-10-14;1-12-7-3-5-10(12)9-4-2-6-11-8-9/h3-10,15-16H,1-2H3,(H,21,22)(H,23,24);2,4,6,8,10H,3,5,7H2,1H3
Stored Murcko scaffold: n1cccc(c1)C2NCCC2.O([CH]c1ccccc1)CCO[CH]c2ccccc2

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: 10; CDK 2.12 · 2026-10-31
Hydrogen bond donors: 2; CDK 2.12 · 2026-10-31
Rotatable bonds: 10; CDK 2.12 · 2026-10-31
Topological polar surface area: 143.33 Å²; CDK 2.12 · 2026-10-31
Molecular weight: 548.585 g/mol; CDK 2.12 · 2026-10-31
XLogP: 4.68; 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.

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: 43.8%

Recorded 2026-10-31

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 92.9%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-10-31

Mitochondrial Fusion

Ensemble · model #19 · build #137

active

Model confidence: 98.0%
Applicability domain: In domain
Scaffold similarity: 53.2%

Recorded 2026-10-31

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 95.7%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-10-31

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-10-31

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 54.9%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-10-31

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 84.3%
Applicability domain: In domain
Scaffold similarity: 62.0%

Recorded 2026-10-31

Thrombin Model

Ensemble · model #14 · build #25

Active

Model confidence: 83.7%
Applicability domain: In domain
Scaffold similarity: 50.3%

Recorded 2026-10-31

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-10-31

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

Ensemble · model #12 · build #23

actin-

Model confidence: 56.7%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-31

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

J48 · model #11 · build #157

betacelltrans-

Model confidence: 90.9%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-10-31

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 98.9%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

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: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-10-31

Genetic mapping of targets mediating differential chemical phenotypes in Plasmodium falciparum

LibSVM · model #8 · build #159

inhibitor

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.6%

Recorded 2026-10-31

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-10-31

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 82.0%
Applicability domain: In domain
Scaffold similarity: 60.8%

Recorded 2026-10-31

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 57.1%
Applicability domain: In domain
Scaffold similarity: 54.0%

Recorded 2026-10-31

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 99.9%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-10-31

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

Ensemble · model #3 · build #17

Flu.Synergy

Model confidence: 52.2%
Applicability domain: In domain
Scaffold similarity: 53.8%

Recorded 2026-10-31

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

Ensemble · model #2 · build #244

app-

Model confidence: 70.6%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-10-31

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 92.6%
Applicability domain: In domain
Scaffold similarity: 54.7%

Recorded 2026-10-31

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.