Structure of molecule 5559

Molecule card · MolClass #5559

76547-98-3

76547-98-3: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

1 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
5559
InChIKey
RLAWWYSOJDYHDC-UHFFFAOYSA-N
Canonical SMILES
NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N2CCCC2(C(=O)O)
Standard InChI
InChI=1S/C21H31N3O5/c22-13-5-4-9-16(19(25)24-14-6-10-18(24)21(28)29)23-17(20(26)27)12-11-15-7-2-1-3-8-15/h1-3,7-8,16-18,23H,4-6,9-14,22H2,(H,26,27)(H,28,29)
Stored Murcko scaffold
c1ccc(cc1)CCCNC[CH]N2CCCC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
13
CDK 2.12 · 2026-08-19
Topological polar surface area
132.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
405.489 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.925
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

inactive

Model confidence
97.1%
Applicability domain
In domain
Scaffold similarity
97.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.1%
Applicability domain
In domain
Scaffold similarity
82.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
91.9%
Applicability domain
In domain
Scaffold similarity
83.2%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
45.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
74.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
57.1%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
90.7%
Applicability domain
Outside domain
Scaffold similarity
47.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
83.0%
Applicability domain
In domain
Scaffold similarity
73.4%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
97.0%
Applicability domain
In domain
Scaffold similarity
76.1%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
94.2%
Applicability domain
In domain
Scaffold similarity
78.8%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
98.5%
Applicability domain
Outside domain
Scaffold similarity
44.4%

Recorded

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

Ensemble · model #2 · build #244

app+

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
55.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.0%
Applicability domain
In domain
Scaffold similarity
67.3%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 76547-98-3