Molecule card · MolClass #150729

CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CCOC(=O)CC1C(OC(=O)C2=Cc3ccccc3OC2=O)C(NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1…: 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: 150729
InChIKey: XSJRRJWVRPHOKE-UHFFFAOYSA-N
Canonical SMILES: O=C1OC=2C=CC=CC2C=C1C(=O)OC3C(NC(=O)C=4N=C5C=CC=CC5=CC4)C6=CC(OCCCO)=CC=C6N(C(=O)C=7N=C8C=CC=CC8=CC7)C3CC(=O)OCC
Standard InChI: InChI=1S/C46H38N4O10/c1-2-57-40(52)26-38-42(60-46(56)32-24-29-12-5-8-15-39(29)59-45(32)55)41(49-43(53)35-19-16-27-10-3-6-13-33(27)47-35)31-25-30(58-23-9-22-51)18-21-37(31)50(38)44(54)36-20-17-28-11-4-7-14-34(28)48-36/h3-8,10-21,24-25,38,41-42,51H,2,9,22-23,26H2,1H3,(H,49,53)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]NC3c4ccccc4N([CH]c5nc6ccccc6cc5)CC3O[CH]C=7[CH]Oc8ccccc8C7

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: 12; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 16; CDK 2.12 · 2026-09-25
Topological polar surface area: 183.55 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 806.816 g/mol; CDK 2.12 · 2026-09-25
XLogP: 5.867; 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: 83.9%
Applicability domain: Outside domain
Scaffold similarity: 44.0%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 93.2%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 62.7%
Applicability domain: Outside domain
Scaffold similarity: 34.5%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.6%
Applicability domain: Outside domain
Scaffold similarity: 34.1%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 37.7%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.2%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 93.5%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 54.0%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 58.2%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

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: 36.3%

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: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 27.9%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 58.2%
Applicability domain: Outside domain
Scaffold similarity: 35.2%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.