Molecule card · MolClass #150652

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3cccc4ccccc34)C(=O)c3cccc4ccccc43)c3cc(OCCCO)ccc23)cc1

COc1ccc(CC(=O)N2C(C(CC=C)OC(C)=O)C(N(Cc3cccc4ccccc34)C(=O)c3cccc4ccccc43)c3cc…: 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: 150652
InChIKey: HCKSRJZDDOKCTA-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=CC=5C=CC=CC54)CC6=CC=CC=7C=CC=CC76)C
Standard InChI: InChI=1S/C48H46N2O7/c1-4-12-44(57-32(2)52)47-46(42-30-38(56-28-11-27-51)25-26-43(42)50(47)45(53)29-33-21-23-37(55-3)24-22-33)49(31-36-17-9-15-34-13-5-7-18-39(34)36)48(54)41-20-10-16-35-14-6-8-19-40(35)41/h4-10,13-26,30,44,46-47,51H,1,11-12,27-29,31H2,2-3H3
Stored Murcko scaffold: c1ccc(cc1)C[CH]N2c3ccccc3C(N([CH]c4cccc5ccccc54)Cc6cccc7ccccc76)C2

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 · 2026-09-25
Hydrogen bond donors: 1; CDK 2.12 · 2026-09-25
Rotatable bonds: 18; CDK 2.12 · 2026-09-25
Topological polar surface area: 105.61 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 762.89 g/mol; CDK 2.12 · 2026-09-25
XLogP: 8.907; 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

inactive

Model confidence: 58.2%
Applicability domain: In domain
Scaffold similarity: 70.2%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.4%
Applicability domain: In domain
Scaffold similarity: 73.7%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 88.9%
Applicability domain: In domain
Scaffold similarity: 52.2%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 59.8%
Applicability domain: In domain
Scaffold similarity: 53.0%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.6%
Applicability domain: In domain
Scaffold similarity: 51.5%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 57.1%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.2%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 85.0%
Applicability domain: In domain
Scaffold similarity: 51.6%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 56.0%
Applicability domain: In domain
Scaffold similarity: 54.9%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 53.7%
Applicability domain: In domain
Scaffold similarity: 55.4%

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: 48.6%

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: 78.3%
Applicability domain: Outside domain
Scaffold similarity: 37.2%

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: In domain
Scaffold similarity: 56.8%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.