Molecule card · MolClass #150587

CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2c1

CC(=O)OC(CC=C)C1C(N(Cc2cccc3ccccc23)C(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1…: 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: 150587
InChIKey: GBVDHSCXCFGSJK-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)C=2C=CC=3C=CC=CC3C2)C4=CC=C(OCCCO)C=C4C1N(C(=O)C=5C=CC(=CC5)C=6C=CC=CC6)CC7=CC=CC=8C=CC=CC87)C
Standard InChI: InChI=1S/C52H46N2O6/c1-3-13-48(60-35(2)56)50-49(46-33-44(59-31-12-30-55)28-29-47(46)54(50)52(58)42-27-24-37-16-7-8-18-41(37)32-42)53(34-43-20-11-19-39-17-9-10-21-45(39)43)51(57)40-25-22-38(23-26-40)36-14-5-4-6-15-36/h3-11,14-29,32-33,48-50,55H,1,12-13,30-31,34H2,2H3
Stored Murcko scaffold: c1ccc(cc1)-c2ccc(cc2)[CH]N(Cc3cccc4ccccc43)C5c6ccccc6N([CH]c7ccc8ccccc8c7)C5

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: 17; CDK 2.12 · 2026-09-24
Topological polar surface area: 96.38 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 794.933 g/mol; CDK 2.12 · 2026-09-24
XLogP: 11.12; 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: 55.8%
Applicability domain: In domain
Scaffold similarity: 65.4%

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: 65.8%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 58.8%
Applicability domain: Outside domain
Scaffold similarity: 48.6%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 67.2%
Applicability domain: Outside domain
Scaffold similarity: 47.0%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 52.1%
Applicability domain: Outside domain
Scaffold similarity: 45.8%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 49.9%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.5%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 45.3%

Recorded 2026-09-24

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

mutagen

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 49.0%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 58.0%
Applicability domain: Outside domain
Scaffold similarity: 49.6%

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: 44.4%

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: 97.5%
Applicability domain: Outside domain
Scaffold similarity: 33.6%

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: 50.6%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.