Molecule card · MolClass #150711

CCOC(=O)CC1C(OC(=O)Cc2ccc3OCOc3c2)C(NC(=O)c2ccc3ccccc3n2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

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: 150711
InChIKey: DKRMBSSIWWDBQJ-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CC1N(C(=O)C=2N=C3C=CC=CC3=CC2)C4=CC=C(OCCCO)C=C4C(NC(=O)C=5N=C6C=CC=CC6=CC5)C1OC(=O)CC7=CC=C8OCOC8=C7
Standard InChI: InChI=1S/C45H40N4O10/c1-2-55-40(51)25-37-43(59-41(52)23-27-12-19-38-39(22-27)58-26-57-38)42(48-44(53)34-16-13-28-8-3-5-10-32(28)46-34)31-24-30(56-21-7-20-50)15-18-36(31)49(37)45(54)35-17-14-29-9-4-6-11-33(29)47-35/h3-6,8-19,22,24,37,42-43,50H,2,7,20-21,23,25-26H2,1H3,(H,48,53)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]NC3c4ccccc4N([CH]c5nc6ccccc6cc5)CC3O[CH]Cc7ccc8OCOc8c7

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: 11; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 17; CDK 2.12 · 2026-09-25
Topological polar surface area: 175.71 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 796.822 g/mol; CDK 2.12 · 2026-09-25
XLogP: 5.498; 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: 73.7%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

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: 46.1%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 62.7%
Applicability domain: Outside domain
Scaffold similarity: 35.7%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.6%
Applicability domain: Outside domain
Scaffold similarity: 36.2%

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: 44.9%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 99.6%
Applicability domain: Outside domain
Scaffold similarity: 34.6%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 92.5%
Applicability domain: Outside domain
Scaffold similarity: 34.8%

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: 35.8%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 67.1%
Applicability domain: Outside domain
Scaffold similarity: 37.5%

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: 36.5%

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: 28.5%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 66.6%
Applicability domain: Outside domain
Scaffold similarity: 39.5%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.