Molecule card · MolClass #150561

COc1ccc(CC(=O)N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C2C(C(CC=C)OC(C)=O)N(C(=O)Cc3ccc(OC)cc3)c3ccc(OCCCO)cc23)cc1

COc1ccc(CC(=O)N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C2C(C(CC=C)OC(C)=O)N(C(=O)Cc3ccc…: 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: 150561
InChIKey: NXKDLXFZDJFRDE-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)CC=5OC(=CC5)C=6C=CC=C(C6)C(F)(F)F)C
Standard InChI: InChI=1S/C47H47F3N2O9/c1-5-8-42(60-30(2)54)46-45(39-28-37(59-24-7-23-53)19-21-40(39)52(46)44(56)26-32-13-17-36(58-4)18-14-32)51(43(55)25-31-11-15-35(57-3)16-12-31)29-38-20-22-41(61-38)33-9-6-10-34(27-33)47(48,49)50/h5-6,9-22,27-28,42,45-46,53H,1,7-8,23-26,29H2,2-4H3
Stored Murcko scaffold: o1c(ccc1CN([CH]Cc2ccccc2)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.

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3oc(cc3)c3cccc(c3)C(F)(F)F)C(=O)Cc3ccc(F)cc3)c3cc(OCCCO)ccc23)cc1#150597

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: 22; CDK 2.12 · 2026-09-24
Topological polar surface area: 127.98 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 840.881 g/mol; CDK 2.12 · 2026-09-24
XLogP: 7.677; 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: 53.3%
Applicability domain: In domain
Scaffold similarity: 59.3%

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: 58.0%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.9%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 43.3%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 36.7%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 46.6%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 76.0%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 50.4%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

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: 34.8%

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: 54.5%
Applicability domain: Outside domain
Scaffold similarity: 29.4%

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: 38.6%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.