Molecule card · MolClass #150720

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

CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)c1c…: 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: 150720
InChIKey: VULREAXKPQTCEV-UHFFFAOYSA-N
Canonical SMILES: O=C1OC=2C=CC=CC2C=C1C(=O)OC3C(NC(=O)CC(C)C)C4=CC(OCCCO)=CC=C4N(C(=O)C=5C=CC=CC5)C3CC(=O)OCC
Standard InChI: InChI=1S/C38H40N2O10/c1-4-47-33(43)22-30-35(50-38(46)28-20-25-13-8-9-14-31(25)49-37(28)45)34(39-32(42)19-23(2)3)27-21-26(48-18-10-17-41)15-16-29(27)40(30)36(44)24-11-6-5-7-12-24/h5-9,11-16,20-21,23,30,34-35,41H,4,10,17-19,22H2,1-3H3,(H,39,42)
Stored Murcko scaffold: O1[CH]C([CH]OC2Cc3ccccc3N([CH]c4ccccc4)C2)=Cc5ccccc15

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: 157.77 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 684.733 g/mol; CDK 2.12 · 2026-09-25
XLogP: 5.096; 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: 86.4%
Applicability domain: In domain
Scaffold similarity: 50.1%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.2%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 86.2%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.6%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 45.5%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.2%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 91.5%
Applicability domain: Outside domain
Scaffold similarity: 32.6%

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: 43.0%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 74.8%
Applicability domain: Outside domain
Scaffold similarity: 42.3%

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: 42.2%

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: 81.9%
Applicability domain: Outside domain
Scaffold similarity: 30.4%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 66.0%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.