Molecule card · MolClass #150630

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3cccc4ccccc34)C(=O)c3ccc(C)cc3)c3cc(OCCCO)ccc23)cc1

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3cccc4ccccc34)C(=O)c3ccc(C)cc3)c3cc(OC…: 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: 150630
InChIKey: UVEBUIXVGVVOIO-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)CC2=CC=C(OC)C=C2)C3=CC=C(OCCCO)C=C3C1N(C(=O)C4=CC=C(C=C4)C)CC5=CC=CC=6C=CC=CC65)C
Standard InChI: InChI=1S/C45H46N2O7/c1-5-10-41(54-31(3)49)44-43(46(45(51)34-19-15-30(2)16-20-34)29-35-13-8-12-33-11-6-7-14-38(33)35)39-28-37(53-26-9-25-48)23-24-40(39)47(44)42(50)27-32-17-21-36(52-4)22-18-32/h5-8,11-24,28,41,43-44,48H,1,9-10,25-27,29H2,2-4H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N(Cc2cccc3ccccc32)C4c5ccccc5N([CH]Cc6ccccc6)C4

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: 7; CDK 2.12 · 2026-09-24
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-24
Rotatable bonds: 18; CDK 2.12 · 2026-09-24
Topological polar surface area: 105.61 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 726.858 g/mol; CDK 2.12 · 2026-09-24
XLogP: 8.078; CDK 2.12 · 2026-09-24

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

inactive

Model confidence: 58.2%
Applicability domain: In domain
Scaffold similarity: 70.8%

Recorded 2026-09-24

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 74.3%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.2%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: In domain
Scaffold similarity: 53.4%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.6%
Applicability domain: In domain
Scaffold similarity: 51.9%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.4%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.6%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 86.0%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 61.0%
Applicability domain: In domain
Scaffold similarity: 55.0%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 56.9%
Applicability domain: In domain
Scaffold similarity: 55.4%

Recorded 2026-09-24

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: 49.0%

Recorded 2026-09-24

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence: 77.9%
Applicability domain: Outside domain
Scaffold similarity: 37.3%

Recorded 2026-09-24

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 56.2%
Applicability domain: In domain
Scaffold similarity: 57.0%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.