Molecule card · MolClass #150582

CC(=O)OC(CC=C)C1C(N(Cc2oc3ccccc3c2)C(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C(=O)Cc1ccc2ccccc2c1

CC(=O)OC(CC=C)C1C(N(Cc2oc3ccccc3c2)C(=O)c2ccc(cc2)c2ccccc2)c2cc(OCCCO)ccc2N1C…: 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: 150582
InChIKey: CWWBVGDMAMCMQZ-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)CC=2C=CC=3C=CC=CC3C2)C4=CC=C(OCCCO)C=C4C1N(C(=O)C=5C=CC(=CC5)C=6C=CC=CC6)CC=7OC=8C=CC=CC8C7)C
Standard InChI: InChI=1S/C51H46N2O7/c1-3-12-47(59-34(2)55)50-49(44-32-42(58-28-11-27-54)25-26-45(44)53(50)48(56)30-35-19-20-37-15-7-8-16-40(37)29-35)52(33-43-31-41-17-9-10-18-46(41)60-43)51(57)39-23-21-38(22-24-39)36-13-5-4-6-14-36/h3-10,13-26,29,31-32,47,49-50,54H,1,11-12,27-28,30,33H2,2H3
Stored Murcko scaffold: o1c2ccccc2cc1CN([CH]c3ccc(cc3)-c4ccccc4)C5c6ccccc6N([CH]Cc7ccc8ccccc8c7)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: 18; CDK 2.12 · 2026-09-24
Topological polar surface area: 109.52 Å²; CDK 2.12 · 2026-09-24
Molecular weight: 798.922 g/mol; CDK 2.12 · 2026-09-24
XLogP: 9.719; 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: 58.9%

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: 54.7%

Recorded 2026-09-24

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 80.3%
Applicability domain: Outside domain
Scaffold similarity: 39.4%

Recorded 2026-09-24

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 63.5%
Applicability domain: Outside domain
Scaffold similarity: 42.2%

Recorded 2026-09-24

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence: 52.1%
Applicability domain: Outside domain
Scaffold similarity: 39.0%

Recorded 2026-09-24

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 44.3%

Recorded 2026-09-24

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 34.2%

Recorded 2026-09-24

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 84.0%
Applicability domain: Outside domain
Scaffold similarity: 36.9%

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: 38.9%

Recorded 2026-09-24

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 55.9%
Applicability domain: Outside domain
Scaffold similarity: 39.3%

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: 36.0%

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: 78.1%
Applicability domain: Outside domain
Scaffold similarity: 30.5%

Recorded 2026-09-24

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 70.2%
Applicability domain: Outside domain
Scaffold similarity: 41.7%

Recorded 2026-09-24

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.