Molecule card · MolClass #150749

CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc…: 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: 150749
InChIKey: LKYSKWRCXIHULE-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(NC(=O)C=2C=CC(=CC2)C=3C=CC=CC3)C4=CC(OCCCO)=CC=C4N(C(=O)C=5N=C6C=CC=CC6=CC5)C1CC(=O)OCC)C=7C=CC=CC7C=8C=CC=CC8
Standard InChI: InChI=1S/C52H45N3O8/c1-2-61-47(57)33-46-49(63-52(60)41-20-11-10-19-40(41)36-16-7-4-8-17-36)48(54-50(58)38-24-22-35(23-25-38)34-14-5-3-6-15-34)42-32-39(62-31-13-30-56)27-29-45(42)55(46)51(59)44-28-26-37-18-9-12-21-43(37)53-44/h3-12,14-29,32,46,48-49,56H,2,13,30-31,33H2,1H3,(H,54,58)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N[CH]c5ccc(cc5)-c6ccccc6)C(O[CH]c7ccccc7-c8ccccc8)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: 18; CDK 2.12 · 2026-09-25
Topological polar surface area: 144.36 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 839.931 g/mol; CDK 2.12 · 2026-09-25
XLogP: 9.885; 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: Outside domain
Scaffold similarity: 45.6%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.4%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 55.9%
Applicability domain: Outside domain
Scaffold similarity: 35.9%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 77.9%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.2%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.8%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 79.3%
Applicability domain: Outside domain
Scaffold similarity: 33.4%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 36.6%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 70.7%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

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: 34.0%

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: 28.1%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 50.5%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.