Molecule card · MolClass #150574

COc1ccc(CC(=O)N(Cc2ccc(cc2)c2ccccc2)C2C(C(CC=C)OC(C)=O)N(C(=O)c3ccc(cc3)c3ccccc3)c3ccc(OCCCO)cc23)cc1

COc1ccc(CC(=O)N(Cc2ccc(cc2)c2ccccc2)C2C(C(CC=C)OC(C)=O)N(C(=O)c3ccc(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: 150574
InChIKey: GSEJKQHULSRBPK-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)C=2C=CC(=CC2)C=3C=CC=CC3)C4=CC=C(OCCCO)C=C4C1N(C(=O)CC5=CC=C(OC)C=C5)CC=6C=CC(=CC6)C=7C=CC=CC7)C
Standard InChI: InChI=1S/C52H50N2O7/c1-4-12-48(61-36(2)56)51-50(53(49(57)33-37-19-27-44(59-3)28-20-37)35-38-17-21-41(22-18-38)39-13-7-5-8-14-39)46-34-45(60-32-11-31-55)29-30-47(46)54(51)52(58)43-25-23-42(24-26-43)40-15-9-6-10-16-40/h4-10,13-30,34,48,50-51,55H,1,11-12,31-33,35H2,2-3H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]N3c4ccccc4C(N([CH]Cc5ccccc5)Cc6ccc(cc6)-c7ccccc7)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.

CC(=O)OC(CC=C)C1C(N(Cc2ccc(cc2)c2ccccc2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(cc1)c1ccccc1#150618

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: 105.61 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 814.965 g/mol; CDK 2.12 · 2026-09-24
XLogP: 10.255; 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: 58.2%
Applicability domain: In domain
Scaffold similarity: 65.8%

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: 66.0%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 47.8%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 51.3%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 80.0%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 58.3%
Applicability domain: Outside domain
Scaffold similarity: 49.9%

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: 44.9%

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: 34.1%

Recorded 2026-09-24

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 59.0%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.