Molecule card · MolClass #150744

CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1

CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)Cc1c…: 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: 150744
InChIKey: MDORLKZSTBVNMN-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(NC(=O)CC(C)C)C2=CC(OCCCO)=CC=C2N(C(=O)CC3=CC=C(OC)C=C3)C1CC(=O)OCC)C=4C=CC=CC4C=5C=CC=CC5
Standard InChI: InChI=1S/C43H48N2O9/c1-5-52-40(49)27-37-42(54-43(50)34-15-10-9-14-33(34)30-12-7-6-8-13-30)41(44-38(47)24-28(2)3)35-26-32(53-23-11-22-46)20-21-36(35)45(37)39(48)25-29-16-18-31(51-4)19-17-29/h6-10,12-21,26,28,37,41-42,46H,5,11,22-25,27H2,1-4H3,(H,44,47)
Stored Murcko scaffold: O([CH]c1ccccc1-c2ccccc2)C3Cc4ccccc4N([CH]Cc5ccccc5)C3

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: 20; CDK 2.12 · 2026-09-25
Topological polar surface area: 140.7 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 736.851 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.093; 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: 91.2%
Applicability domain: In domain
Scaffold similarity: 54.8%

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: 55.3%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 39.9%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 51.7%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 68.0%
Applicability domain: Outside domain
Scaffold similarity: 40.3%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 83.2%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

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: 38.6%

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: 62.1%
Applicability domain: Outside domain
Scaffold similarity: 30.6%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 64.6%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.