Molecule card · MolClass #150639

COc1ccc(CC(=O)N(Cc2oc3ccccc3c2)C2C(C(CC=C)OC(C)=O)N(C(=O)Cc3ccc4ccccc4c3)c3ccc(OCCCO)cc23)cc1

COc1ccc(CC(=O)N(Cc2oc3ccccc3c2)C2C(C(CC=C)OC(C)=O)N(C(=O)Cc3ccc4ccccc4c3)c3cc…: 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: 150639
InChIKey: ZILCSLFOJMVLBR-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)CC=2C=CC=3C=CC=CC3C2)C4=CC=C(OCCCO)C=C4C1N(C(=O)CC5=CC=C(OC)C=C5)CC=6OC=7C=CC=CC7C6)C
Standard InChI: InChI=1S/C47H46N2O8/c1-4-10-43(56-31(2)51)47-46(48(30-39-28-36-13-7-8-14-42(36)57-39)44(52)26-32-16-19-37(54-3)20-17-32)40-29-38(55-24-9-23-50)21-22-41(40)49(47)45(53)27-33-15-18-34-11-5-6-12-35(34)25-33/h4-8,11-22,25,28-29,43,46-47,50H,1,9-10,23-24,26-27,30H2,2-3H3
Stored Murcko scaffold: o1c2ccccc2cc1CN([CH]Cc3ccccc3)C4c5ccccc5N([CH]Cc6ccc7ccccc7c6)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.

CC(=O)OC(CC=C)C1C(N(Cc2oc3ccccc3c2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc2ccccc2c1#150604

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-25
Rotatable bonds: 19; CDK 2.12 · 2026-09-25
Topological polar surface area: 118.75 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 766.879 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.506; CDK 2.12 · 2026-09-25

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: 61.7%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 57.9%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.2%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.5%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 35.3%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 85.0%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 52.7%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-09-25

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: 37.4%

Recorded 2026-09-25

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

Ensemble · model #2 · build #244

app+

Model confidence: 76.8%
Applicability domain: Outside domain
Scaffold similarity: 32.1%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 75.8%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.