Molecule card · MolClass #150566

COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C2C(C(CC=C)OC(C)=O)N(C(=O)Cc3ccc4ccccc4c3)c3ccc(OCCCO)cc23)cc1

COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C2C(C(CC=C)OC(C)=O)N(C(=O)Cc3ccc4ccccc4c3)c3c…: 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: 150566
InChIKey: COLINFZDUOCWEE-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)CC=2C=CC=3C=CC=CC3C2)C4=CC=C(OCCCO)C=C4C1N(C(=O)CC5=CC=C(OC)C=C5)CC6=CC=CC=7C=CC=CC76)C
Standard InChI: InChI=1S/C49H48N2O7/c1-4-11-45(58-33(2)53)49-48(50(46(54)29-34-19-22-40(56-3)23-20-34)32-39-16-9-15-37-13-7-8-17-42(37)39)43-31-41(57-27-10-26-52)24-25-44(43)51(49)47(55)30-35-18-21-36-12-5-6-14-38(36)28-35/h4-9,12-25,28,31,45,48-49,52H,1,10-11,26-27,29-30,32H2,2-3H3
Stored Murcko scaffold: c1ccc(cc1)C[CH]N(Cc2cccc3ccccc32)C4c5ccccc5N([CH]Cc6ccc7ccccc7c6)C4

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(Cc2cccc3ccccc23)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc2ccccc2c1#150610

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: 19; CDK 2.12 · 2026-09-24
Topological polar surface area: 105.61 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 776.916 g/mol; CDK 2.12 · 2026-09-24
XLogP: 8.719; 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: 58.2%
Applicability domain: In domain
Scaffold similarity: 70.3%

Recorded 2026-09-24

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 73.3%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 88.9%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 56.1%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 71.1%
Applicability domain: In domain
Scaffold similarity: 50.6%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 56.3%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 86.0%
Applicability domain: In domain
Scaffold similarity: 52.1%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 52.0%
Applicability domain: In domain
Scaffold similarity: 54.2%

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: In domain
Scaffold similarity: 55.0%

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: 48.4%

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: 77.4%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

Recorded 2026-09-24

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 53.3%
Applicability domain: In domain
Scaffold similarity: 56.3%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.