Molecule card · MolClass #150747

CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CCOC(=O)CC1C(OC(=O)c2ccccc2c2ccccc2)C(NC(=O)c2ccc3ccccc3n2)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: 150747
InChIKey: WBADMXWPJMLTLU-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(NC(=O)C=2N=C3C=CC=CC3=CC2)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/C49H42N4O8/c1-2-59-44(55)30-43-46(61-49(58)36-18-9-8-17-35(36)31-13-4-3-5-14-31)45(52-47(56)40-24-21-32-15-6-10-19-38(32)50-40)37-29-34(60-28-12-27-54)23-26-42(37)53(43)48(57)41-25-22-33-16-7-11-20-39(33)51-41/h3-11,13-26,29,43,45-46,54H,2,12,27-28,30H2,1H3,(H,52,56)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]NC3c4ccccc4N([CH]c5nc6ccccc6cc5)CC3O[CH]c7ccccc7-c8ccccc8

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: 11; 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: 157.25 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 814.882 g/mol; CDK 2.12 · 2026-09-25
XLogP: 8.137; 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: 45.9%

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: 45.2%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 62.2%
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: 36.0%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.5%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.0%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 79.3%
Applicability domain: Outside domain
Scaffold similarity: 33.7%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 55.0%
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: 77.2%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

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: 34.1%

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: 55.0%
Applicability domain: Outside domain
Scaffold similarity: 28.4%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 56.2%
Applicability domain: Outside domain
Scaffold similarity: 37.6%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.