Molecule card · MolClass #150740

CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)Cc2ccc(OC)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1

CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)Cc2ccc(OC)cc2)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: 150740
InChIKey: JAKHIPDGYMRYQL-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(NC(=O)CC2=CC=C(OC)C=C2)C3=CC(OCCCO)=CC=C3N(C(=O)CC4=CC=C(OC)C=C4)C1CC(=O)OCC)C=5C=CC=CC5C=6C=CC=CC6
Standard InChI: InChI=1S/C47H48N2O10/c1-4-57-44(53)30-41-46(59-47(54)38-14-9-8-13-37(38)33-11-6-5-7-12-33)45(48-42(51)27-31-15-19-34(55-2)20-16-31)39-29-36(58-26-10-25-50)23-24-40(39)49(41)43(52)28-32-17-21-35(56-3)22-18-32/h5-9,11-24,29,41,45-46,50H,4,10,25-28,30H2,1-3H3,(H,48,51)
Stored Murcko scaffold: O([CH]c1ccccc1-c2ccccc2)C3CN([CH]Cc4ccccc4)c5ccccc5C3N[CH]Cc6ccccc6

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: 21; CDK 2.12 · 2026-09-25
Topological polar surface area: 149.93 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 800.893 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.207; 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: 52.0%

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: 51.2%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.5%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 52.3%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 73.0%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 40.8%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 59.3%
Applicability domain: Outside domain
Scaffold similarity: 41.4%

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: 37.5%

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: 29.0%

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.