Molecule card · MolClass #150697

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1cc…: 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: 150697
InChIKey: YJJDWDLKJFTCFW-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CC1N(C(=O)C=2C=CC=CC2)C3=CC=C(OCCCO)C=C3C(NC(=O)C=4C=CC=CC4)C1OC(=O)CC5=CC=C6OCOC6=C5
Standard InChI: InChI=1S/C39H38N2O10/c1-2-47-34(43)23-31-37(51-35(44)21-25-14-17-32-33(20-25)50-24-49-32)36(40-38(45)26-10-5-3-6-11-26)29-22-28(48-19-9-18-42)15-16-30(29)41(31)39(46)27-12-7-4-8-13-27/h3-8,10-17,20,22,31,36-37,42H,2,9,18-19,21,23-24H2,1H3,(H,40,45)
Stored Murcko scaffold: O([CH]Cc1ccc2OCOc2c1)C3CN([CH]c4ccccc4)c5ccccc5C3N[CH]c6ccccc6

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: 9; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 17; CDK 2.12 · 2026-09-25
Topological polar surface area: 149.93 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 694.728 g/mol; CDK 2.12 · 2026-09-25
XLogP: 5.114; 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: 66.5%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.7%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 59.8%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 43.1%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 91.5%
Applicability domain: Outside domain
Scaffold similarity: 34.9%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 39.1%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 52.4%
Applicability domain: Outside domain
Scaffold similarity: 41.6%

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: 40.0%

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: 81.4%
Applicability domain: Outside domain
Scaffold similarity: 28.2%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 53.7%
Applicability domain: Outside domain
Scaffold similarity: 44.4%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.