Structure of molecule 80636

Molecule card · MolClass #80636

RJC 03612

RJC 03612: 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 03612Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80636
InChIKey
LDEYZVSRMVSUCB-UHFFFAOYSA-N
Canonical SMILES
Cl.CC2C(c1ccccc1)N(C)C(CC2(O)c3ccc(F)cc3)c4ccccc4
Standard InChI
InChI=1S/C25H26FNO.ClH/c1-18-24(20-11-7-4-8-12-20)27(2)23(19-9-5-3-6-10-19)17-25(18,28)21-13-15-22(26)16-14-21;/h3-16,18,23-24,28H,17H2,1-2H3;1H
Stored Murcko scaffold
c1ccc(cc1)C2NC(c3ccccc3)CC(c4ccccc4)C2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
23.47 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.94 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.956
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
72.0%
Applicability domain
In domain
Scaffold similarity
84.0%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.5%
Applicability domain
In domain
Scaffold similarity
80.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
80.4%
Applicability domain
In domain
Scaffold similarity
59.9%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
53.9%
Applicability domain
In domain
Scaffold similarity
59.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
63.1%
Applicability domain
In domain
Scaffold similarity
68.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.3%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
81.0%
Applicability domain
In domain
Scaffold similarity
55.0%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
73.0%
Applicability domain
In domain
Scaffold similarity
58.0%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

Toxic

Model confidence
74.0%
Applicability domain
In domain
Scaffold similarity
57.5%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
93.4%
Applicability domain
In domain
Scaffold similarity
51.8%

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
54.5%

Recorded

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

Ensemble · model #1 · build #16

Proliferation

Model confidence
78.2%
Applicability domain
In domain
Scaffold similarity
62.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RJC 03612