Molecule card · MolClass #150704

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)Cc2ccc(OC)cc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)Cc2ccc(OC)cc2)c2cc(OCCCO)ccc2N1C(=O…: 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: 150704
InChIKey: YNSLQFBXXHHJAW-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CC1N(C(=O)CC2=CC=C(OC)C=C2)C3=CC=C(OCCCO)C=C3C(NC(=O)CC4=CC=C(OC)C=C4)C1OC(=O)CC5=CC=C6OCOC6=C5
Standard InChI: InChI=1S/C43H46N2O12/c1-4-53-40(49)25-35-43(57-41(50)23-29-10-17-36-37(20-29)56-26-55-36)42(44-38(47)21-27-6-11-30(51-2)12-7-27)33-24-32(54-19-5-18-46)15-16-34(33)45(35)39(48)22-28-8-13-31(52-3)14-9-28/h6-17,20,24,35,42-43,46H,4-5,18-19,21-23,25-26H2,1-3H3,(H,44,47)
Stored Murcko scaffold: O([CH]Cc1ccc2OCOc2c1)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: 168.39 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 782.833 g/mol; CDK 2.12 · 2026-09-25
XLogP: 4.568; 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: 56.8%
Applicability domain: In domain
Scaffold similarity: 54.4%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.2%
Applicability domain: In domain
Scaffold similarity: 50.5%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.6%
Applicability domain: Outside domain
Scaffold similarity: 43.6%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 54.2%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 75.0%
Applicability domain: Outside domain
Scaffold similarity: 41.9%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 53.6%
Applicability domain: Outside domain
Scaffold similarity: 43.9%

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: 42.1%

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: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 28.7%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 50.3%
Applicability domain: Outside domain
Scaffold similarity: 49.3%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.