Structure of molecule 4714

Molecule card · MolClass #4714

53-03-2

53-03-2: 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
4714
InChIKey
XOFYZVNMUHMLCC-UHFFFAOYSA-N
Canonical SMILES
CC24(C=CC(=O)C=C4(CCC1C3CCC(O)(C(=O)CO)C3(C)(CC(=O)C12)))
Standard InChI
InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3
Stored Murcko scaffold
[CH]1C=CC2C(=C1)CCC3C2[CH]CC4CCCC43

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
91.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
358.429 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.608
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
93.1%
Applicability domain
In domain
Scaffold similarity
91.9%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
89.4%
Applicability domain
In domain
Scaffold similarity
84.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
53.5%
Applicability domain
In domain
Scaffold similarity
88.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
60.8%
Applicability domain
Outside domain
Scaffold similarity
35.4%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
75.4%
Applicability domain
In domain
Scaffold similarity
88.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
83.4%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
81.4%
Applicability domain
Outside domain
Scaffold similarity
49.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
88.0%
Applicability domain
In domain
Scaffold similarity
56.8%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
90.0%
Applicability domain
In domain
Scaffold similarity
84.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
85.5%
Applicability domain
In domain
Scaffold similarity
89.9%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
92.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.2%
Applicability domain
In domain
Scaffold similarity
56.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.2%
Applicability domain
In domain
Scaffold similarity
84.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 53-03-2