Molecule card · MolClass #24545
5820-3454
5820-3454: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 5820-3454Compound aggregation · compound_name
- MolClass ID
- 24545
- InChIKey
- RUARFBFBECHTAW-UHFFFAOYSA-N
- Canonical SMILES
- Cc1nc(no1)C(N)=NOC(=O)C2CC2
- Standard InChI
- InChI=1S/C8H10N4O3/c1-4-10-7(12-14-4)6(9)11-15-8(13)5-2-3-5/h5H,2-3H2,1H3,(H2,9,11)
- Stored Murcko scaffold
- N(O[CH]C1CC1)=Cc2nocn2
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.
No other molecules currently have this stored scaffold.
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
- 103.6 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.565
- 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.
Compound aggregation
Dataset #16 · 5820-3454