Molecule card · MolClass #150718

CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1

CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

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Structure and identifiers

MolClass ID: 150718
InChIKey: XGGFFJKFHXTFKE-UHFFFAOYSA-N
Canonical SMILES: O=C1OC=2C=CC=CC2C=C1C(=O)OC3C(NC(=O)C=4C=CC=5C=CC=CC5C4)C6=CC(OCCCO)=CC=C6N(C(=O)C=7C=CC=CC7)C3CC(=O)OCC
Standard InChI: InChI=1S/C44H38N2O10/c1-2-53-38(48)26-36-40(56-44(52)34-24-30-15-8-9-16-37(30)55-43(34)51)39(45-41(49)31-18-17-27-11-6-7-14-29(27)23-31)33-25-32(54-22-10-21-47)19-20-35(33)46(36)42(50)28-12-4-3-5-13-28/h3-9,11-20,23-25,36,39-40,47H,2,10,21-22,26H2,1H3,(H,45,49)
Stored Murcko scaffold: O1[CH]C([CH]OC2CN([CH]c3ccccc3)c4ccccc4C2N[CH]c5ccc6ccccc6c5)=Cc7ccccc17

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: 16; CDK 2.12 · 2026-09-25
Topological polar surface area: 157.77 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 754.782 g/mol; CDK 2.12 · 2026-09-25
XLogP: 6.749; 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: 83.9%
Applicability domain: Outside domain
Scaffold similarity: 48.7%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.2%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 68.5%
Applicability domain: Outside domain
Scaffold similarity: 35.4%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.4%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.3%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 94.5%
Applicability domain: Outside domain
Scaffold similarity: 31.7%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 53.4%
Applicability domain: Outside domain
Scaffold similarity: 41.2%

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: 40.4%

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: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 28.6%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 37.0%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.