Molecule card · MolClass #150564

COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C2C(C(CC=C)OC(C)=O)N(C(=O)Cc3ccc(OC)cc3)c3ccc(OCCCO)cc23)cc1

COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C2C(C(CC=C)OC(C)=O)N(C(=O)Cc3ccc(OC)cc3)c3ccc…: 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: 150564
InChIKey: HYVFXZDVCAVSEG-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)CC4=CC=C(OC)C=C4)CC5=CC=CC=6C=CC=CC65)C
Standard InChI: InChI=1S/C46H48N2O8/c1-5-10-42(56-31(2)50)46-45(40-29-38(55-26-9-25-49)23-24-41(40)48(46)44(52)28-33-17-21-37(54-4)22-18-33)47(43(51)27-32-15-19-36(53-3)20-16-32)30-35-13-8-12-34-11-6-7-14-39(34)35/h5-8,11-24,29,42,45-46,49H,1,9-10,25-28,30H2,2-4H3
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2c3ccccc3C(N([CH]Cc4ccccc4)Cc5cccc6ccccc65)C2

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.

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3cccc4ccccc34)C(=O)Cc3ccc(F)cc3)c3cc(OCCCO)ccc23)cc1#150608

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: 20; CDK 2.12 · 2026-09-24
Topological polar surface area: 114.84 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 756.884 g/mol; CDK 2.12 · 2026-09-24
XLogP: 7.368; 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: 70.6%

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: 73.9%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.2%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 56.1%
Applicability domain: In domain
Scaffold similarity: 52.6%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 67.8%
Applicability domain: In domain
Scaffold similarity: 51.0%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.5%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.7%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 86.0%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 57.0%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 56.6%
Applicability domain: In domain
Scaffold similarity: 54.9%

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: 48.7%

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: 75.1%
Applicability domain: Outside domain
Scaffold similarity: 37.0%

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: 56.5%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.