Molecule card · MolClass #150663

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)c2ccccc2)C(NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1C(=O)c1ccccc1

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)c2ccccc2)C(NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N…: 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: 150663
InChIKey: VBUIOLPDUJRJIA-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(NC(=O)C=2N=C3C=CC=CC3=CC2)C4=CC(OCCCO)=CC=C4N(C(=O)C=5C=CC=CC5)C1CC(=O)OCC)C=6C=CC(=CC6)C=7C=CC=CC7
Standard InChI: InChI=1S/C46H41N3O8/c1-2-55-41(51)29-40-43(57-46(54)34-20-18-31(19-21-34)30-12-5-3-6-13-30)42(48-44(52)38-24-22-32-14-9-10-17-37(32)47-38)36-28-35(56-27-11-26-50)23-25-39(36)49(40)45(53)33-15-7-4-8-16-33/h3-10,12-25,28,40,42-43,50H,2,11,26-27,29H2,1H3,(H,48,52)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]NC3c4ccccc4N([CH]c5ccccc5)CC3O[CH]c6ccc(cc6)-c7ccccc7

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: 17; CDK 2.12 · 2026-09-25
Topological polar surface area: 144.36 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 763.835 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.945; 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: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 48.9%

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: 47.4%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 55.9%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 77.9%
Applicability domain: Outside domain
Scaffold similarity: 37.9%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.9%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 92.3%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

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: 37.0%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 73.8%
Applicability domain: Outside domain
Scaffold similarity: 37.1%

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: 35.2%

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: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 29.6%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 50.5%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.