Molecule card · MolClass #150646

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3oc4ccccc4c3)C(=O)c3cccc4ccccc43)c3cc(OCCCO)ccc23)cc1

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3oc4ccccc4c3)C(=O)c3cccc4ccccc43)c3cc(…: 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: 150646
InChIKey: ZJPXRGSWJGKCEA-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=7C=CC=CC7C6)C
Standard InChI: InChI=1S/C46H44N2O8/c1-4-11-42(55-30(2)50)45-44(39-28-35(54-25-10-24-49)22-23-40(39)48(45)43(51)26-31-18-20-34(53-3)21-19-31)47(29-36-27-33-13-6-8-17-41(33)56-36)46(52)38-16-9-14-32-12-5-7-15-37(32)38/h4-9,12-23,27-28,42,44-45,49H,1,10-11,24-26,29H2,2-3H3
Stored Murcko scaffold: o1c2ccccc2cc1CN([CH]c3cccc4ccccc43)C5c6ccccc6N([CH]Cc7ccccc7)C5

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: 18; CDK 2.12 · 2026-09-25
Topological polar surface area: 118.75 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 752.852 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.694; 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: 55.8%
Applicability domain: In domain
Scaffold similarity: 62.0%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.2%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 43.4%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.2%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 84.0%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 52.6%
Applicability domain: Outside domain
Scaffold similarity: 42.1%

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: 38.1%

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: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 32.3%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 75.8%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.