Molecule card · MolClass #150641

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3oc(cc3)c3cccc(c3)C(F)(F)F)C(=O)c3cccc4ccccc43)c3cc(OCCCO)ccc23)cc1

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3oc(cc3)c3cccc(c3)C(F)(F)F)C(=O)c3cccc…: 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: 150641
InChIKey: YPTQFUZGVYMSFZ-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=CC=5C=CC=CC54)CC=6OC(=CC6)C=7C=CC=C(C7)C(F)(F)F)C
Standard InChI: InChI=1S/C49H45F3N2O8/c1-4-10-44(61-31(2)56)47-46(41-29-37(60-26-9-25-55)21-23-42(41)54(47)45(57)27-32-17-19-36(59-3)20-18-32)53(48(58)40-16-8-12-33-11-5-6-15-39(33)40)30-38-22-24-43(62-38)34-13-7-14-35(28-34)49(50,51)52/h4-8,11-24,28-29,44,46-47,55H,1,9-10,25-27,30H2,2-3H3
Stored Murcko scaffold: o1c(ccc1CN([CH]c2cccc3ccccc32)C4c5ccccc5N([CH]Cc6ccccc6)C4)-c7ccccc7

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 · 2026-09-25
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-25
Rotatable bonds: 20; CDK 2.12 · 2026-09-25
Topological polar surface area: 118.75 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 846.887 g/mol; CDK 2.12 · 2026-09-25
XLogP: 9.216; 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: 53.3%
Applicability domain: In domain
Scaffold similarity: 59.5%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 54.6%
Applicability domain: In domain
Scaffold similarity: 57.8%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 60.2%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 67.2%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.0%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 36.0%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 51.6%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

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: 34.9%

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: 97.1%
Applicability domain: Outside domain
Scaffold similarity: 29.5%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 81.4%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.