Molecule card · MolClass #150714

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)c1ccc2…: 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: 150714
InChIKey: RRKSWDKZGGYPQN-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CC1N(C(=O)C=2N=C3C=CC=CC3=CC2)C4=CC=C(OCCCO)C=C4C(NC(=O)CC(C)C)C1OC(=O)CC5=CC=C6OCOC6=C5
Standard InChI: InChI=1S/C40H43N3O10/c1-4-49-36(46)22-32-39(53-37(47)20-25-10-15-33-34(19-25)52-23-51-33)38(42-35(45)18-24(2)3)28-21-27(50-17-7-16-44)12-14-31(28)43(32)40(48)30-13-11-26-8-5-6-9-29(26)41-30/h5-6,8-15,19,21,24,32,38-39,44H,4,7,16-18,20,22-23H2,1-3H3,(H,42,45)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4CC(O[CH]Cc5ccc6OCOc6c5)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: 162.82 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 725.785 g/mol; CDK 2.12 · 2026-09-25
XLogP: 4.919; 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: 64.0%
Applicability domain: Outside domain
Scaffold similarity: 47.3%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 92.7%
Applicability domain: Outside domain
Scaffold similarity: 48.8%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 37.4%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.2%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 35.1%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 67.0%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 60.7%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

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: 37.3%

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: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 29.0%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 56.5%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.