Molecule card · MolClass #150683

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OC…: 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: 150683
InChIKey: WBWVWAKAIHWWCJ-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(NC(=O)C=2C=CC(=CC2)C=3C=CC=CC3)C4=CC(OCCCO)=CC=C4N(C(=O)C=5C=CC=CC5)C1CC(=O)OCC)C6=CC=C(C=C6)C(=O)C=7C=CC=CC7
Standard InChI: InChI=1S/C50H44N2O9/c1-2-59-44(54)32-43-47(61-50(58)39-25-21-36(22-26-39)46(55)35-15-8-4-9-16-35)45(51-48(56)37-23-19-34(20-24-37)33-13-6-3-7-14-33)41-31-40(60-30-12-29-53)27-28-42(41)52(43)49(57)38-17-10-5-11-18-38/h3-11,13-28,31,43,45,47,53H,2,12,29-30,32H2,1H3,(H,51,56)
Stored Murcko scaffold: O([CH]c1ccc(cc1)[CH]c2ccccc2)C3CN([CH]c4ccccc4)c5ccccc5C3N[CH]c6ccc(cc6)-c7ccccc7

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: 10; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 19; CDK 2.12 · 2026-09-25
Topological polar surface area: 148.54 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 816.894 g/mol; CDK 2.12 · 2026-09-25
XLogP: 9.307; 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

active

Model confidence: 88.8%
Applicability domain: In domain
Scaffold similarity: 53.3%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.4%
Applicability domain: In domain
Scaffold similarity: 53.7%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 53.0%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.6%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.6%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 91.3%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 69.0%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 59.1%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

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: 36.3%

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: 55.3%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 56.2%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.