Molecule card · MolClass #150700

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc3ccccc3c2)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: 150700
InChIKey: DWSGBLJWNWJOCE-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=5C=CC=CC5C4)C1OC(=O)CC6=CC=C7OCOC7=C6
Standard InChI: InChI=1S/C43H40N2O10/c1-2-51-38(47)25-35-41(55-39(48)22-27-13-18-36-37(21-27)54-26-53-36)40(44-42(49)31-15-14-28-9-6-7-12-30(28)23-31)33-24-32(52-20-8-19-46)16-17-34(33)45(35)43(50)29-10-4-3-5-11-29/h3-7,9-18,21,23-24,35,40-41,46H,2,8,19-20,22,25-26H2,1H3,(H,44,49)
Stored Murcko scaffold: O([CH]Cc1ccc2OCOc2c1)C3CN([CH]c4ccccc4)c5ccccc5C3N[CH]c6ccc7ccccc7c6

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: 744.787 g/mol; CDK 2.12 · 2026-09-25
XLogP: 6.38; 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

inactive

Model confidence: 64.4%
Applicability domain: In domain
Scaffold similarity: 51.8%

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: 52.9%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 62.7%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 42.7%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.1%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.5%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 93.5%
Applicability domain: Outside domain
Scaffold similarity: 35.0%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 50.0%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 53.7%
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: 39.8%

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: 81.5%
Applicability domain: Outside domain
Scaffold similarity: 28.1%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 63.8%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.