Molecule card · MolClass #152576

CCCOc1ccccc1C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccc2OCOc2c1)C(=O)OC

CCCOc1ccccc1C1C(=C(C)NC2CC(CC(=O)C1=2)c1ccc2OCOc2c1)C(=O)OC: 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: 152576
InChIKey: GPQSGGHMXPFCSR-UHFFFAOYSA-N
Canonical SMILES: O=C(OC)C1=C(NC2=C(C(=O)CC(C3=CC=C4OCOC4=C3)C2)C1C=5C=CC=CC5OCCC)C
Standard InChI: InChI=1S/C28H29NO6/c1-4-11-33-22-8-6-5-7-19(22)26-25(28(31)32-3)16(2)29-20-12-18(13-21(30)27(20)26)17-9-10-23-24(14-17)35-15-34-23/h5-10,14,18,26,29H,4,11-13,15H2,1-3H3
Stored Murcko scaffold: O1c2ccc(cc2OC1)C3C[CH]C4=C(NC=CC4c5ccccc5)C3

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: 4; CDK 2.12 · 2026-10-30
Hydrogen bond donors: 1; CDK 2.12 · 2026-10-30
Rotatable bonds: 7; CDK 2.12 · 2026-10-30
Topological polar surface area: 83.09 Å²; CDK 2.12 · 2026-10-30
Molecular weight: 475.534 g/mol; CDK 2.12 · 2026-10-30
XLogP: 4.298; CDK 2.12 · 2026-10-30

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: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-10-30

Yeast Bioactive Library Cross-Kingdom - msp_ce

Ensemble · model #156 · build #246

non-active

Model confidence: 91.1%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-10-30

Mitochondrial Fusion

Ensemble · model #19 · build #137

inactive

Model confidence: 81.7%
Applicability domain: In domain
Scaffold similarity: 66.9%

Recorded 2026-10-30

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 63.9%
Applicability domain: In domain
Scaffold similarity: 65.6%

Recorded 2026-10-30

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 74.6%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-10-30

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 52.2%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-10-30

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 98.6%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-10-30

Thrombin Model

Ensemble · model #14 · build #25

Inactive

Model confidence: 53.4%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-10-30

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 71.4%

Recorded 2026-10-30

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

Ensemble · model #12 · build #23

actin-

Model confidence: 97.5%
Applicability domain: In domain
Scaffold similarity: 64.4%

Recorded 2026-10-30

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

J48 · model #11 · build #157

betacelltrans+

Model confidence: 72.7%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-10-30

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-10-30

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

Ensemble · model #9 · build #20

Hsp90_ppi-

Model confidence: 85.2%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-10-30

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: 37.1%

Recorded 2026-10-30

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-10-30

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 78.0%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-10-30

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 57.1%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-10-30

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: 36.6%

Recorded 2026-10-30

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

Ensemble · model #3 · build #17

No Synergy

Model confidence: 85.1%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-10-30

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: Outside domain
Scaffold similarity: 30.2%

Recorded 2026-10-30

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 68.8%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-10-30

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.