Molecule card · MolClass #150619

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3oc(cc3)c3cccc(c3)C(F)(F)F)C(=O)c3ccc(C)cc3)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)c3ccc(…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

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Structure and identifiers

MolClass ID: 150619
InChIKey: PMLWOFBQYHMXAK-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(=CC5)C=6C=CC=C(C6)C(F)(F)F)C
Standard InChI: InChI=1S/C46H45F3N2O8/c1-5-8-41(58-30(3)53)44-43(38-27-36(57-24-7-23-52)19-21-39(38)51(44)42(54)25-31-13-17-35(56-4)18-14-31)50(45(55)32-15-11-29(2)12-16-32)28-37-20-22-40(59-37)33-9-6-10-34(26-33)46(47,48)49/h5-6,9-22,26-27,41,43-44,52H,1,7-8,23-25,28H2,2-4H3
Stored Murcko scaffold: o1c(ccc1CN([CH]c2ccccc2)C3c4ccccc4N([CH]Cc5ccccc5)C3)-c6ccccc6

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: 20; CDK 2.12 · 2026-09-24
Topological polar surface area: 118.75 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 810.855 g/mol; CDK 2.12 · 2026-09-24
XLogP: 8.387; 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: 50.9%
Applicability domain: In domain
Scaffold similarity: 60.3%

Recorded 2026-09-24

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 54.6%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.9%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 36.1%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 53.4%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

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: 35.2%

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: 72.4%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

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: 39.2%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.