Structure of molecule 80595

Molecule card · MolClass #80595

RF 00040

RF 00040: 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
RF 00040Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80595
InChIKey
HWUGVHQMXVTJFH-UHFFFAOYSA-N
Canonical SMILES
Cc1onc(c1(C(=O)NC(C)(C)CC(C)(C)C))c2c(cccc2Cl)Cl
Standard InChI
InChI=1S/C19H24Cl2N2O2/c1-11-14(17(24)22-19(5,6)10-18(2,3)4)16(23-25-11)15-12(20)8-7-9-13(15)21/h7-9H,10H2,1-6H3,(H,22,24)
Stored Murcko scaffold
n1occc1-c2ccccc2

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
55.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.313 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.746
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

active

Model confidence
72.5%
Applicability domain
In domain
Scaffold similarity
64.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
91.0%
Applicability domain
In domain
Scaffold similarity
57.8%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
78.0%
Applicability domain
Outside domain
Scaffold similarity
35.7%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
66.9%
Applicability domain
Outside domain
Scaffold similarity
40.0%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
34.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
58.8%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
69.0%
Applicability domain
Outside domain
Scaffold similarity
30.7%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
74.0%
Applicability domain
Outside domain
Scaffold similarity
44.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
73.1%
Applicability domain
Outside domain
Scaffold similarity
44.2%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

Accumulates

Model confidence
83.7%
Applicability domain
Outside domain
Scaffold similarity
44.1%

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
21.2%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.6%
Applicability domain
Outside domain
Scaffold similarity
38.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · RF 00040