Structure of molecule 80480

Molecule card · MolClass #80480

JFD 00150

JFD 00150: 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
JFD 00150Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID
80480
InChIKey
RMBWWDVYAYUVTR-UHFFFAOYSA-N
Canonical SMILES
N#CCCCCOc1ccc2C(=O)C=C(Oc2(c1))c3ccccc3
Standard InChI
InChI=1S/C20H17NO3/c21-11-5-2-6-12-23-16-9-10-17-18(22)14-19(24-20(17)13-16)15-7-3-1-4-8-15/h1,3-4,7-10,13-14H,2,5-6,12H2
Stored Murcko scaffold
O1c2ccccc2[CH]C=C1c3ccccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
59.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
319.355 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.914
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
78.4%
Applicability domain
In domain
Scaffold similarity
73.6%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
81.5%
Applicability domain
In domain
Scaffold similarity
80.7%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
78.1%
Applicability domain
In domain
Scaffold similarity
56.3%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
53.9%
Applicability domain
In domain
Scaffold similarity
62.9%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

ZINC

Model confidence
68.9%
Applicability domain
In domain
Scaffold similarity
56.7%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
75.0%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
60.0%
Applicability domain
Outside domain
Scaffold similarity
34.5%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
66.0%
Applicability domain
In domain
Scaffold similarity
65.4%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
56.8%
Applicability domain
In domain
Scaffold similarity
65.6%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
62.0%
Applicability domain
In domain
Scaffold similarity
72.8%

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
Outside domain
Scaffold similarity
33.4%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
92.9%
Applicability domain
In domain
Scaffold similarity
58.7%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Yeast Bioactive Library Cross-Kingdom

    Dataset #23 · JFD 00150