Structure of molecule 1263

Molecule card · MolClass #1263

warfarin

warfarin: molecular structure, identifiers, source datasets and 13 saved model results in MolClass.

4 source records · 13 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
warfarinCaco2 Penetration · compound_name
WARFARINCompound accumulation in C. elegans · compound_name
103532317Liver Toxcicity · compound_name
MolClass ID
1263
InChIKey
PJVWKTKQMONHTI-UHFFFAOYSA-N
Canonical SMILES
CC(=O)CC(c1ccccc1)C=2C(=O)Oc3ccccc3(C=2(O))
Standard InChI
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
Stored Murcko scaffold
O1[CH]C(=Cc2ccccc12)Cc3ccccc3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
63.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
308.329 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.999
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
62.8%
Applicability domain
In domain
Scaffold similarity
65.3%

Recorded

Anti-fungal drug pump selectivity

Ensemble · model #18 · build #29

inactive

Model confidence
92.3%
Applicability domain
In domain
Scaffold similarity
69.0%

Recorded

Toxcicity

Ensemble · model #17 · build #28

toxicity reported

Model confidence
78.1%
Applicability domain
In domain
Scaffold similarity
62.8%

Recorded

Molecule Aggregation

Ensemble · model #16 · build #27

Aggregator

Model confidence
61.3%
Applicability domain
In domain
Scaffold similarity
58.3%

Recorded

Metabolite Likeness

Ensemble · model #15 · build #26

HMDB

Model confidence
63.4%
Applicability domain
In domain
Scaffold similarity
56.0%

Recorded

Molecule Autofluorescence

LibSVM · model #13 · build #152

Autofluorescence

Model confidence
100.0%
Applicability domain
In domain
Scaffold similarity
66.6%

Recorded

Cell Cycle Activation/Inhibition

NaiveBayes · model #10 · build #21

cellcycle-

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

Recorded

Blood Brain Barrier

RandomForest · model #7 · build #151

BBB-

Model confidence
56.0%
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
83.0%
Applicability domain
In domain
Scaffold similarity
55.9%

Recorded

Benchmark data set for in silico prediction of Ames mutagenicity

Ensemble2 · model #5 · build #134

none

Model confidence
86.0%
Applicability domain
In domain
Scaffold similarity
58.4%

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
70.7%

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
40.0%

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
54.9%

Recorded

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Caco2 Penetration

    Dataset #2 · warfarin

  • Compound accumulation in C. elegans

    Dataset #4 · -5.41852950892993

  • Liver Toxcicity

    Dataset #17 · 103532317

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM66