Molecule card · MolClass #24513
3013-0032
3013-0032: 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
- 3013-0032Compound aggregation · compound_name
- MolClass ID
- 24513
- InChIKey
- MMFIQCMLTPKGCV-UHFFFAOYSA-N
- Canonical SMILES
- CCN2N=CN=C1C(=O)N(C)C(=O)N=C12
- Standard InChI
- InChI=1S/C8H9N5O2/c1-3-13-6-5(9-4-10-13)7(14)12(2)8(15)11-6/h4H,3H2,1-2H3
- Stored Murcko scaffold
- n1cnc2NN=CN=c2c1
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 207.19 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.868
- 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 · 3013-0032