Molecule card · MolClass #150690

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(…: 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: 150690
InChIKey: PLIGLGLROSRSGX-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)C4=CC=C(C=C4)C(=O)C=5C=CC=CC5
Standard InChI: InChI=1S/C44H48N2O10/c1-5-54-40(50)27-37-43(56-44(52)32-16-14-31(15-17-32)42(51)30-10-7-6-8-11-30)41(45-38(48)24-28(2)3)35-26-34(55-23-9-22-47)20-21-36(35)46(37)39(49)25-29-12-18-33(53-4)19-13-29/h6-8,10-21,26,28,37,41,43,47H,5,9,22-25,27H2,1-4H3,(H,45,48)
Stored Murcko scaffold: O([CH]c1ccc(cc1)[CH]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: 10; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 21; CDK 2.12 · 2026-09-25
Topological polar surface area: 157.77 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 764.861 g/mol; CDK 2.12 · 2026-09-25
XLogP: 6.707; 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: 57.5%

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: 59.5%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 42.5%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

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

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

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: 41.3%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 92.6%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

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: 40.8%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 31.4%

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: 47.8%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.