Structure of molecule 1261

Molecule card · MolClass #1261

uracil

uracil: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
uracilCaco2 Penetration · compound_name
103178944Liver Toxcicity · compound_name
MolClass ID
1261
InChIKey
ISAKRJDGNUQOIC-UHFFFAOYSA-N
Canonical SMILES
O=C1C=CNC(=O)N1
Standard InChI
InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)
Stored Murcko scaffold
C=1[CH]N[CH]NC1

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
58.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
112.087 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.875
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Caco2 Penetration

    Dataset #2 · uracil

  • Toxicity Benchmark

    Dataset #5 · 66-22-8

  • Liver Toxcicity

    Dataset #17 · 103178944