Molecule card · MolClass #24322
HMDB11683
HMDB11683: 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
- HMDB11683Metabolite Likeness · compound_name
- MolClass ID
- 24322
- InChIKey
- YQGTWNYNWXGPDP-UHFFFAOYSA-M
- Canonical SMILES
- NC1=NC(=O)C2=NC(CNC2(=N1))C(=O)C3OP(=O)([O-])OCC3(O)
- Standard InChI
- InChI=1S/C10H12N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h3-4,7,16H,1-2H2,(H,19,20)(H3,11,12,14,15,18)/p-1
- Stored Murcko scaffold
- n1cnc2NCC(N=c2c1)[CH]C3OPOCC3
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
- 12
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 197.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.198 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -3.704
- 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 · HMDB11683