Molecule card · MolClass #150678

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

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)c2ccccc2)C(NC(=O)CC(C)C)c2cc(OCCCO)ccc2N1C(=O)c1…: 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: 150678
InChIKey: QMBYNFMJRBQYFV-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)C=5C=CC(=CC5)C=6C=CC=CC6
Standard InChI: InChI=1S/C44H45N3O8/c1-4-53-40(50)27-38-42(55-44(52)32-17-15-30(16-18-32)29-11-6-5-7-12-29)41(46-39(49)25-28(2)3)34-26-33(54-24-10-23-48)20-22-37(34)47(38)43(51)36-21-19-31-13-8-9-14-35(31)45-36/h5-9,11-22,26,28,38,41-42,48H,4,10,23-25,27H2,1-3H3,(H,46,49)
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4CC(O[CH]c5ccc(cc5)-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: 10; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 2; CDK 2.12 · 2026-09-25
Rotatable bonds: 18; CDK 2.12 · 2026-09-25
Topological polar surface area: 144.36 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 743.845 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.558; 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: 49.6%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 84.4%
Applicability domain: Outside domain
Scaffold similarity: 49.8%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 89.0%
Applicability domain: Outside domain
Scaffold similarity: 38.5%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 74.3%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 40.1%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 42.4%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 91.0%
Applicability domain: Outside domain
Scaffold similarity: 34.4%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.0%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 84.1%
Applicability domain: Outside domain
Scaffold similarity: 38.3%

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: 35.1%

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: 63.1%
Applicability domain: Outside domain
Scaffold similarity: 29.2%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 53.3%
Applicability domain: Outside domain
Scaffold similarity: 39.6%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.