Structure of molecule 55949

Molecule card · MolClass #55949

RJC 00588

RJC 00588: molecular structure, identifiers, source datasets and 12 saved model results in MolClass.

1 source records · 12 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
RJC 00588Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
55949
InChIKey
DFUZNDJMFAJHKC-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)NC(NC23(CC1CC(CC(C1)C2)C3))=S
Standard InChI
InChI=1S/C14H22N2O2S/c1-2-18-13(17)15-12(19)16-14-6-9-3-10(7-14)5-11(4-9)8-14/h9-11H,2-8H2,1H3,(H2,15,16,17,19)
Stored Murcko scaffold
C1C2CC3CC1CC(C2)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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
82.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
282.403 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.634
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
55.9%
Applicability domain
In domain
Scaffold similarity
98.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

active

Model confidence
59.2%
Applicability domain
In domain
Scaffold similarity
98.6%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
55.1%
Applicability domain
In domain
Scaffold similarity
90.0%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
86.4%
Applicability domain
In domain
Scaffold similarity
50.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
57.9%
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
92.5%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
78.9%
Applicability domain
In domain
Scaffold similarity
50.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
75.0%
Applicability domain
In domain
Scaffold similarity
87.5%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
88.4%
Applicability domain
In domain
Scaffold similarity
87.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
99.3%
Applicability domain
Outside domain
Scaffold similarity
42.7%

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
Outside domain
Scaffold similarity
31.6%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
61.5%
Applicability domain
In domain
Scaffold similarity
92.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RJC 00588