Molecule card · MolClass #150586

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3cccc4ccccc34)C(=O)c3ccc(cc3)c3ccccc3)c3cc(OCCCO)ccc23)cc1

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3cccc4ccccc34)C(=O)c3ccc(cc3)c3ccccc3)…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 150586
InChIKey: TYEPGYDWIVRQMV-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)CC2=CC=C(OC)C=C2)C3=CC=C(OCCCO)C=C3C1N(C(=O)C=4C=CC(=CC4)C=5C=CC=CC5)CC6=CC=CC=7C=CC=CC76)C
Standard InChI: InChI=1S/C50H48N2O7/c1-4-12-46(59-34(2)54)49-48(44-32-42(58-30-11-29-53)27-28-45(44)52(49)47(55)31-35-19-25-41(57-3)26-20-35)51(33-40-17-10-16-38-15-8-9-18-43(38)40)50(56)39-23-21-37(22-24-39)36-13-6-5-7-14-36/h4-10,13-28,32,46,48-49,53H,1,11-12,29-31,33H2,2-3H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]N(Cc3cccc4ccccc43)C5c6ccccc6N([CH]Cc7ccccc7)C5

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: 7; CDK 2.12 · 2026-09-24
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-24
Rotatable bonds: 19; CDK 2.12 · 2026-09-24
Topological polar surface area: 105.61 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 788.927 g/mol; CDK 2.12 · 2026-09-24
XLogP: 9.581; CDK 2.12 · 2026-09-24

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: 60.6%
Applicability domain: In domain
Scaffold similarity: 63.5%

Recorded 2026-09-24

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 66.2%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 47.9%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 52.1%
Applicability domain: Outside domain
Scaffold similarity: 46.2%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 46.8%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 55.5%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-09-24

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: 43.8%

Recorded 2026-09-24

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

Ensemble · model #2 · build #244

app-

Model confidence: 97.4%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-09-24

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 56.2%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.