Molecule card · MolClass #23984
HMDB01216
HMDB01216: 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
- HMDB01216Metabolite Likeness · compound_name
- MolClass ID
- 23984
- InChIKey
- IDAICLIJTRXNER-UHFFFAOYSA-N
- Canonical SMILES
- C1CNc2ncncc2(N1)
- Standard InChI
- InChI=1S/C6H8N4/c1-2-9-6-5(8-1)3-7-4-10-6/h3-4,8H,1-2H2,(H,7,9,10)
- Stored Murcko scaffold
- n1cnc2NCCNc2c1
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.
- 3199269#14914
- ZINC06031693#23907
- 56323643#26085
- 22414639#26492
- 22414588#26667
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
- 49.84 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 136.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.461
- 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.
Metabolite Likeness
Dataset #15 · HMDB01216