Molecule card · MolClass #150650

COc1ccc(CC(=O)N(Cc2oc3ccccc3c2)C2C(C(CC=C)OC(C)=O)N(C(=O)c3ccc4ccccc4n3)c3ccc(OCCCO)cc23)cc1

COc1ccc(CC(=O)N(Cc2oc3ccccc3c2)C2C(C(CC=C)OC(C)=O)N(C(=O)c3ccc4ccccc4n3)c3ccc…: 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: 150650
InChIKey: VZZSLUCOQGQYDF-UHFFFAOYSA-N
Canonical SMILES: O=C(OC(CC=C)C1N(C(=O)C=2N=C3C=CC=CC3=CC2)C4=CC=C(OCCCO)C=C4C1N(C(=O)CC5=CC=C(OC)C=C5)CC=6OC=7C=CC=CC7C6)C
Standard InChI: InChI=1S/C45H43N3O8/c1-4-10-41(55-29(2)50)44-43(47(28-35-26-32-12-6-8-14-40(32)56-35)42(51)25-30-15-18-33(53-3)19-16-30)36-27-34(54-24-9-23-49)20-22-39(36)48(44)45(52)38-21-17-31-11-5-7-13-37(31)46-38/h4-8,11-22,26-27,41,43-44,49H,1,9-10,23-25,28H2,2-3H3
Stored Murcko scaffold: n1c(ccc2ccccc12)[CH]N3c4ccccc4C(N([CH]Cc5ccccc5)Cc6oc7ccccc7c6)C3

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.

CC(=O)OC(CC=C)C1C(N(Cc2oc3ccccc3c2)C(=O)Cc2ccc(F)cc2)c2cc(OCCCO)ccc2N1C(=O)c1ccc2ccccc2n1#150605

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; 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: 131.64 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 753.84 g/mol; CDK 2.12 · 2026-09-25
XLogP: 6.62; 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: 50.9%
Applicability domain: In domain
Scaffold similarity: 52.8%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 91.4%
Applicability domain: Outside domain
Scaffold similarity: 49.8%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 83.2%
Applicability domain: Outside domain
Scaffold similarity: 40.4%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence: 62.2%
Applicability domain: Outside domain
Scaffold similarity: 36.4%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 54.6%
Applicability domain: Outside domain
Scaffold similarity: 43.7%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 41.1%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: Outside domain
Scaffold similarity: 33.4%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 86.0%
Applicability domain: Outside domain
Scaffold similarity: 37.8%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 63.0%
Applicability domain: Outside domain
Scaffold similarity: 38.6%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence: 53.8%
Applicability domain: Outside domain
Scaffold similarity: 38.4%

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: 35.7%

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: 90.2%
Applicability domain: Outside domain
Scaffold similarity: 33.2%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Proliferation

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 38.7%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.