Structure of molecule 18163

Molecule card · MolClass #18163

2069308

2069308: 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
18163
InChIKey
FTBGFGQPUMCUSC-UHFFFAOYSA-N
Canonical SMILES
CC(C)=CCc3c(O)cc4OCC(c1ccc2OCOc2(c1))C(=O)c4(c3(O))
Standard InChI
InChI=1S/C21H18O6/c1-11(2)3-5-13-15(22)8-18-19(20(13)23)21(24)14(9-25-18)12-4-6-16-17(7-12)27-10-26-16/h3-4,6-9,22-23H,5,10H2,1-2H3
Stored Murcko scaffold
O1C=C([CH]c2ccccc12)c3ccc4OCOc4c3

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
75.99 Ų
CDK 2.12 · 2026-08-19
Molecular weight
366.365 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.17
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
86.1%
Applicability domain
In domain
Scaffold similarity
60.1%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.1%
Applicability domain
In domain
Scaffold similarity
56.9%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
65.2%
Applicability domain
Outside domain
Scaffold similarity
46.6%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Non-aggregator

Model confidence
100.0%
Applicability domain
Outside domain
Scaffold similarity
48.2%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
60.9%
Applicability domain
Outside domain
Scaffold similarity
45.4%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

mutual

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
75.7%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

Model confidence
72.9%
Applicability domain
Outside domain
Scaffold similarity
43.4%

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
50.8%
Applicability domain
Outside domain
Scaffold similarity
33.2%

Recorded

Derivation and validation of toxicophores for mutagenicity prediction

RandomForest · model #6 · build #15

nonmutagen

Model confidence
85.0%
Applicability domain
Outside domain
Scaffold similarity
47.2%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
93.4%
Applicability domain
Outside domain
Scaffold similarity
48.7%

Recorded

A predictive model for drug bioaccumulation and bioactivity in Caenorhabditis elegans

NaiveBayes · model #4 · build #14

none

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
61.6%

Recorded

ADME evaluation in drug discovery: Correlation of Caco-2 permeation with simple molecular properties

Ensemble · model #2 · build #244

app-

Model confidence
79.1%
Applicability domain
Outside domain
Scaffold similarity
25.5%

Recorded

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

Ensemble · model #1 · build #16

Mutual

Model confidence
90.2%
Applicability domain
Outside domain
Scaffold similarity
37.1%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Auto-fluorescence Prediction

    Dataset #13 · 2069308