Molecule card · MolClass #150667

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)c2ccccc2)C(NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc(OC)cc1

CCOC(=O)CC1C(OC(=O)c2ccc(cc2)c2ccccc2)C(NC(=O)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)…: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

0 source records · 13 model builds with saved results

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Structure and identifiers

MolClass ID: 150667
InChIKey: HKVRWBYRYNBBEE-UHFFFAOYSA-N
Canonical SMILES: O=C(OC1C(NC(=O)C=2C=CC=CC2)C3=CC(OCCCO)=CC=C3N(C(=O)CC4=CC=C(OC)C=C4)C1CC(=O)OCC)C=5C=CC(=CC5)C=6C=CC=CC6
Standard InChI: InChI=1S/C45H44N2O9/c1-3-54-41(50)29-39-43(56-45(52)34-19-17-32(18-20-34)31-11-6-4-7-12-31)42(46-44(51)33-13-8-5-9-14-33)37-28-36(55-26-10-25-48)23-24-38(37)47(39)40(49)27-30-15-21-35(53-2)22-16-30/h4-9,11-24,28,39,42-43,48H,3,10,25-27,29H2,1-2H3,(H,46,51)
Stored Murcko scaffold: O([CH]c1ccc(cc1)-c2ccccc2)C3CN([CH]Cc4ccccc4)c5ccccc5C3N[CH]c6ccccc6

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: 9; 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: 140.7 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 756.841 g/mol; CDK 2.12 · 2026-09-25
XLogP: 7.48; 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: In domain
Scaffold similarity: 53.4%

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: 52.8%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.4%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 85.3%
Applicability domain: Outside domain
Scaffold similarity: 44.9%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 99.4%
Applicability domain: Outside domain
Scaffold similarity: 38.2%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.3%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 47.6%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 90.3%
Applicability domain: Outside domain
Scaffold similarity: 35.8%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 70.0%
Applicability domain: Outside domain
Scaffold similarity: 41.0%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 60.8%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

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: 37.9%

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: 57.8%
Applicability domain: Outside domain
Scaffold similarity: 28.7%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 59.0%
Applicability domain: Outside domain
Scaffold similarity: 45.1%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.