Molecule card · MolClass #150706

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc3ccccc3c2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc3ccccc3c2)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: 150706
InChIKey: RVKGDBPLJJBSFL-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CC1N(C(=O)CC2=CC=C(OC)C=C2)C3=CC=C(OCCCO)C=C3C(NC(=O)C=4C=CC=5C=CC=CC5C4)C1OC(=O)CC6=CC=C7OCOC7=C6
Standard InChI: InChI=1S/C45H44N2O11/c1-3-54-41(50)26-37-44(58-42(51)23-29-11-18-38-39(21-29)57-27-56-38)43(46-45(52)32-13-12-30-7-4-5-8-31(30)24-32)35-25-34(55-20-6-19-48)16-17-36(35)47(37)40(49)22-28-9-14-33(53-2)15-10-28/h4-5,7-18,21,24-25,37,43-44,48H,3,6,19-20,22-23,26-27H2,1-2H3,(H,46,52)
Stored Murcko scaffold: O([CH]Cc1ccc2OCOc2c1)C3CN([CH]Cc4ccccc4)c5ccccc5C3N[CH]c6ccc7ccccc7c6

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: 9; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 19; CDK 2.12 · 2026-09-25
Topological polar surface area: 159.16 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 788.839 g/mol; CDK 2.12 · 2026-09-25
XLogP: 6.107; 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

inactive

Model confidence: 64.4%
Applicability domain: In domain
Scaffold similarity: 53.3%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.2%
Applicability domain: Outside domain
Scaffold similarity: 49.7%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 42.8%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 37.0%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 55.9%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 41.8%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 43.2%

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: 41.1%

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: 81.9%
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

Mutual

Model confidence: 63.8%
Applicability domain: Outside domain
Scaffold similarity: 48.4%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.