Molecule card · MolClass #24496
000A-0413
000A-0413: 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
- 000A-0413Compound aggregation · compound_name
- MolClass ID
- 24496
- InChIKey
- VCHQVZAODIWELS-UHFFFAOYSA-N
- Canonical SMILES
- CC1=CC(=O)N2N=CN(COCCO)C2(=N1)
- Standard InChI
- InChI=1S/C9H12N4O3/c1-7-4-8(15)13-9(11-7)12(5-10-13)6-16-3-2-14/h4-5,14H,2-3,6H2,1H3
- Stored Murcko scaffold
- N=1C=C[CH]N2N=CNC12
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 77.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.217 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.016
- 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 · 000A-0413