Molecule card · MolClass #24532
4466-0300
4466-0300: 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
- 4466-0300Compound aggregation · compound_name
- MolClass ID
- 24532
- InChIKey
- GNCYVCDDPOUJMX-UHFFFAOYSA-N
- Canonical SMILES
- CC(=C)CC1=C(C)N=C(N)NC1(=O)
- Standard InChI
- InChI=1S/C9H13N3O/c1-5(2)4-7-6(3)11-9(10)12-8(7)13/h1,4H2,2-3H3,(H3,10,11,12,13)
- Stored Murcko scaffold
- N=1C=C[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.
No other molecules currently have this stored scaffold.
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 179.219 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.354
- 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 · 4466-0300