Structure of molecule 4595

Molecule card · MolClass #4595

66-81-9

66-81-9: 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
4595
InChIKey
YPHMISFOHDHNIV-UHFFFAOYSA-N
Canonical SMILES
CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2
Standard InChI
InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)
Stored Murcko scaffold
[CH]1N[CH]CC(C1)CCC2[CH]CCCC2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
83.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
281.348 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.758
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
96.0%
Applicability domain
In domain
Scaffold similarity
92.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
96.1%
Applicability domain
In domain
Scaffold similarity
93.1%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
77.5%
Applicability domain
In domain
Scaffold similarity
51.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
82.7%
Applicability domain
In domain
Scaffold similarity
61.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
63.4%
Applicability domain
In domain
Scaffold similarity
87.1%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
77.0%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
95.5%
Applicability domain
Outside domain
Scaffold similarity
40.6%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
74.0%
Applicability domain
Outside domain
Scaffold similarity
40.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
89.0%
Applicability domain
In domain
Scaffold similarity
77.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
83.5%
Applicability domain
In domain
Scaffold similarity
91.1%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
82.5%
Applicability domain
Outside domain
Scaffold similarity
29.4%

Recorded

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

Ensemble · model #2 · build #244

app-

Model confidence
60.5%
Applicability domain
Outside domain
Scaffold similarity
32.8%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
89.8%
Applicability domain
In domain
Scaffold similarity
68.8%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Toxicity Benchmark

    Dataset #5 · 66-81-9