Molecule card · MolClass #150707

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc(cc2)c2ccccc2)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: 150707
InChIKey: SOBCMIAUIJVHIB-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(=CC4)C=5C=CC=CC5)C1OC(=O)CC6=CC=C7OCOC7=C6
Standard InChI: InChI=1S/C47H46N2O11/c1-3-56-43(52)28-39-46(60-44(53)26-31-12-21-40-41(24-31)59-29-58-40)45(48-47(54)34-15-13-33(14-16-34)32-8-5-4-6-9-32)37-27-36(57-23-7-22-50)19-20-38(37)49(39)42(51)25-30-10-17-35(55-2)18-11-30/h4-6,8-21,24,27,39,45-46,50H,3,7,22-23,25-26,28-29H2,1-2H3,(H,48,54)
Stored Murcko scaffold: O([CH]Cc1ccc2OCOc2c1)C3CN([CH]Cc4ccccc4)c5ccccc5C3N[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: 9; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 20; CDK 2.12 · 2026-09-25
Topological polar surface area: 159.16 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 814.877 g/mol; CDK 2.12 · 2026-09-25
XLogP: 6.781; 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: 66.8%
Applicability domain: In domain
Scaffold similarity: 51.1%

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: 48.1%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 38.6%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 53.1%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 88.5%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

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: 40.8%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 52.0%
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: 41.0%

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: 63.2%
Applicability domain: Outside domain
Scaffold similarity: 27.6%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 46.9%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.