Molecule card · MolClass #150635

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3ccc(cc3)c3ccccc3)C(=O)c3ccc(C)cc3)c3cc(OCCCO)ccc23)cc1

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3ccc(cc3)c3ccccc3)C(=O)c3ccc(C)cc3)c3c…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 150635
InChIKey: NCUYURHTXCLANC-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=C(C=C4)C)CC=5C=CC(=CC5)C=6C=CC=CC6)C
Standard InChI: InChI=1S/C47H48N2O7/c1-5-10-43(56-33(3)51)46-45(41-30-40(55-28-9-27-50)25-26-42(41)49(46)44(52)29-34-17-23-39(54-4)24-18-34)48(47(53)38-19-13-32(2)14-20-38)31-35-15-21-37(22-16-35)36-11-7-6-8-12-36/h5-8,11-26,30,43,45-46,50H,1,9-10,27-29,31H2,2-4H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N(Cc2ccc(cc2)-c3ccccc3)C4c5ccccc5N([CH]Cc6ccccc6)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.

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: 19; CDK 2.12 · 2026-09-25
Topological polar surface area: 105.61 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 752.895 g/mol; CDK 2.12 · 2026-09-25
XLogP: 8.752; 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: 58.2%
Applicability domain: In domain
Scaffold similarity: 64.8%

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: 67.7%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.1%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 51.3%
Applicability domain: Outside domain
Scaffold similarity: 47.7%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.7%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 83.0%
Applicability domain: Outside domain
Scaffold similarity: 47.1%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 78.0%
Applicability domain: In domain
Scaffold similarity: 50.2%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 59.8%
Applicability domain: In domain
Scaffold similarity: 50.3%

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: 44.9%

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: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 64.6%
Applicability domain: In domain
Scaffold similarity: 52.5%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.