Molecule card · MolClass #150696

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)C(=O)c2ccccc2)C(NC(=O)CC(C)C)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: 150696
InChIKey: CKGWZFKQAHIHEU-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(NC(=O)CC(C)C)C2=CC(OCCCO)=CC=C2N(C(=O)C=3N=C4C=CC=CC4=CC3)C1CC(=O)OCC)C5=CC=C(C=C5)C(=O)C=6C=CC=CC6
Standard InChI: InChI=1S/C45H45N3O9/c1-4-55-40(51)27-38-43(57-45(54)32-17-15-31(16-18-32)42(52)30-12-6-5-7-13-30)41(47-39(50)25-28(2)3)34-26-33(56-24-10-23-49)20-22-37(34)48(38)44(53)36-21-19-29-11-8-9-14-35(29)46-36/h5-9,11-22,26,28,38,41,43,49H,4,10,23-25,27H2,1-3H3,(H,47,50)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4CC(O[CH]c5ccc(cc5)[CH]c6ccccc6)C3

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: 19; CDK 2.12 · 2026-09-25
Topological polar surface area: 161.43 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 771.855 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.172; 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: 91.2%
Applicability domain: Outside domain
Scaffold similarity: 49.5%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.4%
Applicability domain: In domain
Scaffold similarity: 50.8%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 77.5%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 70.6%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 89.5%
Applicability domain: Outside domain
Scaffold similarity: 41.3%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.2%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 40.9%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 88.5%
Applicability domain: Outside domain
Scaffold similarity: 34.0%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 62.0%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 75.6%
Applicability domain: Outside domain
Scaffold similarity: 38.9%

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: 34.7%

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

Proliferation

Model confidence: 56.2%
Applicability domain: Outside domain
Scaffold similarity: 39.8%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.