Molecule card · MolClass #150601

CC(=O)OC(CC=C)C1C(N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc(cc1)c1ccccc1

CC(=O)OC(CC=C)C1C(N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO…: 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: 150601
InChIKey: UKOYKWBMKRPBQH-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(F)C=C5)CC=6OC(=CC6)C=7C=CC=C(C7)C(F)(F)F)C
Standard InChI: InChI=1S/C50H44F4N2O7/c1-3-9-45(62-32(2)58)48-47(42-30-40(61-27-8-26-57)22-24-43(42)56(48)49(60)36-18-16-35(17-19-36)34-10-5-4-6-11-34)55(46(59)28-33-14-20-39(51)21-15-33)31-41-23-25-44(63-41)37-12-7-13-38(29-37)50(52,53)54/h3-7,10-25,29-30,45,47-48,57H,1,8-9,26-28,31H2,2H3
Stored Murcko scaffold: o1c(ccc1CN([CH]Cc2ccccc2)C3c4ccccc4N([CH]c5ccc(cc5)-c6ccccc6)C3)-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.

COc1ccc(CC(=O)N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C2C(C(CC=C)OC(C)=O)N(C(=O)c3ccc(cc3)c3ccccc3)c3ccc(OCCCO)cc23)cc1#150606

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: 109.52 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 860.889 g/mol; CDK 2.12 · 2026-09-24
XLogP: 10.136; 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: 59.8%

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: 58.2%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.9%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.8%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.1%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 81.0%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

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: 37.6%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 52.8%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

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: 36.4%

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: 68.5%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

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: 40.0%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.