Structure of molecule 3431

Molecule card · MolClass #3431

83-75-0

83-75-0: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

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Structure and identifiers

MolClass ID
3431
InChIKey
NSBRKSWSLRQPJW-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)OC(c2ccnc1ccc(cc12)OC)C4CC3CCN4(CC3(C=C))
Standard InChI
InChI=1S/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3
Stored Murcko scaffold
n1ccc(c2ccccc12)CC3N4CCC(CC4)C3

Registry normalization: MIGRATED_RAW. 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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
60.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
396.48 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.938
CDK 2.12 · 2026-08-19

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
50.1%
Applicability domain
In domain
Scaffold similarity
70.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
90.8%
Applicability domain
In domain
Scaffold similarity
68.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
86.1%
Applicability domain
In domain
Scaffold similarity
65.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
71.8%
Applicability domain
Outside domain
Scaffold similarity
45.5%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
98.6%
Applicability domain
In domain
Scaffold similarity
62.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.2%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
82.7%
Applicability domain
Outside domain
Scaffold similarity
40.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
53.0%
Applicability domain
In domain
Scaffold similarity
72.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
93.0%
Applicability domain
In domain
Scaffold similarity
67.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
52.8%
Applicability domain
In domain
Scaffold similarity
69.5%

Recorded

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
40.8%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
97.6%
Applicability domain
In domain
Scaffold similarity
59.7%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
50.3%
Applicability domain
In domain
Scaffold similarity
67.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 83-75-0