Molecule card · MolClass #150595

COc1ccc(CC(=O)N(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C2C(C(CC=C)OC(C)=O)N(C(=O)c3ccc4ccccc4n3)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)c3ccc4…: 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: 150595
InChIKey: TYIAFCLRKVQAAR-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)C=2N=C3C=CC=CC3=CC2)C4=CC=C(OCCCO)C=C4C1N(C(=O)CC5=CC=C(OC)C=C5)CC=6OC(=CC6)C=7C=CC=C(C7)C(F)(F)F)C
Standard InChI: InChI=1S/C48H44F3N3O8/c1-4-9-43(61-30(2)56)46-45(38-28-36(60-25-8-24-55)19-22-41(38)54(46)47(58)40-21-16-32-10-5-6-13-39(32)52-40)53(44(57)26-31-14-17-35(59-3)18-15-31)29-37-20-23-42(62-37)33-11-7-12-34(27-33)48(49,50)51/h4-7,10-23,27-28,43,45-46,55H,1,8-9,24-26,29H2,2-3H3
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N([CH]Cc5ccccc5)Cc6oc(cc6)-c7ccccc7)C3

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(Cc2oc(cc2)c2cccc(c2)C(F)(F)F)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1#150600

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 131.64 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 847.875 g/mol; CDK 2.12 · 2026-09-24
XLogP: 8.142; 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: 50.5%

Recorded 2026-09-24

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 48.0%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 52.5%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.0%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 36.8%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 53.7%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

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: 34.2%

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: 52.9%
Applicability domain: Outside domain
Scaffold similarity: 31.0%

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: 37.1%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.