Molecule card · MolClass #150624

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3oc4ccccc4c3)C(=O)c3ccc(C)cc3)c3cc(OCCCO)ccc23)cc1

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3oc4ccccc4c3)C(=O)c3ccc(C)cc3)c3cc(OCC…: 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: 150624
InChIKey: CCKJRPPPTPFONF-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)C4=CC=C(C=C4)C)CC=5OC=6C=CC=CC6C5)C
Standard InChI: InChI=1S/C43H44N2O8/c1-5-9-39(52-29(3)47)42-41(44(43(49)31-16-12-28(2)13-17-31)27-35-25-32-10-6-7-11-38(32)53-35)36-26-34(51-23-8-22-46)20-21-37(36)45(42)40(48)24-30-14-18-33(50-4)19-15-30/h5-7,10-21,25-26,39,41-42,46H,1,8-9,22-24,27H2,2-4H3
Stored Murcko scaffold: o1c2ccccc2cc1CN([CH]c3ccccc3)C4c5ccccc5N([CH]Cc6ccccc6)C4

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: 18; CDK 2.12 · 2026-09-24
Topological polar surface area: 118.75 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 716.82 g/mol; CDK 2.12 · 2026-09-24
XLogP: 6.865; 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: 55.8%
Applicability domain: In domain
Scaffold similarity: 62.2%

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: 58.7%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 72.0%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 52.7%
Applicability domain: Outside domain
Scaffold similarity: 42.0%

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: 38.3%

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: 73.5%
Applicability domain: Outside domain
Scaffold similarity: 32.4%

Recorded 2026-09-24

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 87.0%
Applicability domain: Outside domain
Scaffold similarity: 44.7%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.