Molecule card · MolClass #150752

CCOC(=O)CCc1cc(N=Cc2cc(Br)ccc2O)c(O)c(N=Cc2cc(Br)ccc2O)c1

CCOC(=O)CCc1cc(N=Cc2cc(Br)ccc2O)c(O)c(N=Cc2cc(Br)ccc2O)c1: 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: 150752
InChIKey: ZGGLALWTOCSQNP-UHFFFAOYSA-N
Canonical SMILES: O=C(OCC)CCC1=CC(N=CC2=CC(Br)=CC=C2O)=C(O)C(N=CC3=CC(Br)=CC=C3O)=C1
Standard InChI: InChI=1S/C25H22Br2N2O5/c1-2-34-24(32)8-3-15-9-20(28-13-16-11-18(26)4-6-22(16)30)25(33)21(10-15)29-14-17-12-19(27)5-7-23(17)31/h4-7,9-14,30-31,33H,2-3,8H2,1H3
Stored Murcko scaffold: N(=Cc1ccccc1)c2cccc(N=Cc3ccccc3)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.

1914835#12632
1914887#13582
BTB 01259#80307
CCOC(=O)CCc1cc(N=Cc2cc(Cl)cc(Cl)c2O)c(O)c(c1)N=Cc1cc(Cl)cc(Cl)c1O#154167

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-09-25
Hydrogen bond donors: 3; CDK 2.12 · 2026-09-25
Rotatable bonds: 9; CDK 2.12 · 2026-09-25
Topological polar surface area: 111.71 Å²; CDK 2.12 · 2026-09-25
Molecular weight: 590.261 g/mol; CDK 2.12 · 2026-09-25
XLogP: 5.448; 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

active

Model confidence: 68.9%
Applicability domain: In domain
Scaffold similarity: 60.8%

Recorded 2026-09-25

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence: 96.0%
Applicability domain: In domain
Scaffold similarity: 70.8%

Recorded 2026-09-25

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence: 51.3%
Applicability domain: Outside domain
Scaffold similarity: 33.9%

Recorded 2026-09-25

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence: 81.8%
Applicability domain: In domain
Scaffold similarity: 67.7%

Recorded 2026-09-25

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence: 78.6%
Applicability domain: Outside domain
Scaffold similarity: 34.3%

Recorded 2026-09-25

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 60.1%

Recorded 2026-09-25

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence: 100.0%
Applicability domain: In domain
Scaffold similarity: 58.4%

Recorded 2026-09-25

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence: 82.0%
Applicability domain: Outside domain
Scaffold similarity: 31.6%

Recorded 2026-09-25

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence: 60.0%
Applicability domain: Outside domain
Scaffold similarity: 46.3%

Recorded 2026-09-25

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence: 60.6%
Applicability domain: In domain
Scaffold similarity: 53.2%

Recorded 2026-09-25

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence: 90.5%
Applicability domain: Outside domain
Scaffold similarity: 28.7%

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: 72.9%
Applicability domain: Outside domain
Scaffold similarity: 27.0%

Recorded 2026-09-25

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

Ensemble · model #1 · build #16

Mutual

Model confidence: 89.8%
Applicability domain: Outside domain
Scaffold similarity: 29.9%

Recorded 2026-09-25

Source datasets

Dataset registrations and identifiers stored in MolClass.

No dataset registrations recorded.