Molecule card · MolClass #150705

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc3ccccc3n2)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: 150705
InChIKey: XDINULGRVBVSAW-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=4N=C5C=CC=CC5=CC4)C1OC(=O)CC6=CC=C7OCOC7=C6
Standard InChI: InChI=1S/C44H43N3O11/c1-3-54-40(50)25-36-43(58-41(51)23-28-11-18-37-38(21-28)57-26-56-37)42(46-44(52)34-16-12-29-7-4-5-8-33(29)45-34)32-24-31(55-20-6-19-48)15-17-35(32)47(36)39(49)22-27-9-13-30(53-2)14-10-27/h4-5,7-18,21,24,36,42-43,48H,3,6,19-20,22-23,25-26H2,1-2H3,(H,46,52)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]NC3c4ccccc4N([CH]Cc5ccccc5)CC3O[CH]Cc6ccc7OCOc7c6

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: 19; CDK 2.12 · 2026-09-25
Topological polar surface area: 172.05 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 789.827 g/mol; CDK 2.12 · 2026-09-25
XLogP: 5.033; 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: 71.3%
Applicability domain: Outside domain
Scaffold similarity: 48.1%

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: 45.0%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.3%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 38.0%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 39.2%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 50.7%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 36.3%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 89.5%
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: 71.0%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 52.8%
Applicability domain: Outside domain
Scaffold similarity: 40.5%

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: 38.8%

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: 29.6%

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: 43.3%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.