Molecule card · MolClass #150565

COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C2C(C(CC=C)OC(C)=O)N(C(=O)c3ccc4ccccc4c3)c3ccc(OCCCO)cc23)cc1

COc1ccc(CC(=O)N(Cc2cccc3ccccc23)C2C(C(CC=C)OC(C)=O)N(C(=O)c3ccc4ccccc4c3)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: 150565
InChIKey: DKALZAZHTZEKCJ-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)C=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/C48H46N2O7/c1-4-11-44(57-32(2)52)47-46(49(45(53)28-33-18-22-39(55-3)23-19-33)31-38-16-9-15-35-13-7-8-17-41(35)38)42-30-40(56-27-10-26-51)24-25-43(42)50(47)48(54)37-21-20-34-12-5-6-14-36(34)29-37/h4-9,12-25,29-30,44,46-47,51H,1,10-11,26-28,31H2,2-3H3
Stored Murcko scaffold: c1ccc(cc1)C[CH]N(Cc2cccc3ccccc32)C4c5ccccc5N([CH]c6ccc7ccccc7c6)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)c1ccc2ccccc2c1#150609

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: 18; CDK 2.12 · 2026-09-24
Topological polar surface area: 105.61 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 762.89 g/mol; CDK 2.12 · 2026-09-24
XLogP: 8.907; 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: 71.1%

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: 71.5%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 88.9%
Applicability domain: In domain
Scaffold similarity: 53.3%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.5%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 48.7%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.1%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 85.0%
Applicability domain: In domain
Scaffold similarity: 50.7%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 57.0%
Applicability domain: In domain
Scaffold similarity: 53.7%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 53.5%
Applicability domain: In domain
Scaffold similarity: 54.4%

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: 47.9%

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: 78.4%
Applicability domain: Outside domain
Scaffold similarity: 36.5%

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: 56.7%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.