Structure of molecule 11880

Molecule card · MolClass #11880

1028

1028: 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
11880
InChIKey
FYEHYMARPSSOBO-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc(cc1)C(=C2C=CC(=O)C=C2)c3ccc(O)cc3
Standard InChI
InChI=1S/C19H14O3/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15/h1-12,20-21H
Stored Murcko scaffold
c1ccc(cc1)C(=C2C=C[CH]C=C2)c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
57.53 Ų
CDK 2.12 · 2026-08-19
Molecular weight
290.313 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.592
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
89.9%
Applicability domain
In domain
Scaffold similarity
54.5%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.2%
Applicability domain
In domain
Scaffold similarity
65.5%

Recorded

Toxcicity

Ensemble · model #17 · build #28

no toxicity reported

Model confidence
60.5%
Applicability domain
In domain
Scaffold similarity
52.1%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
68.6%
Applicability domain
Outside domain
Scaffold similarity
37.6%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
74.1%
Applicability domain
Outside domain
Scaffold similarity
45.2%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
40.9%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle+

Model confidence
95.6%
Applicability domain
Outside domain
Scaffold similarity
37.7%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB+

Model confidence
66.5%
Applicability domain
Outside domain
Scaffold similarity
40.9%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
67.0%
Applicability domain
In domain
Scaffold similarity
82.3%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
68.4%
Applicability domain
In domain
Scaffold similarity
85.0%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
92.1%
Applicability domain
In domain
Scaffold similarity
63.8%

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
30.7%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
87.3%
Applicability domain
In domain
Scaffold similarity
65.6%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • BetaCell Transdifferentiation

    Dataset #11 · 1028