Molecule card · MolClass #24255
HMDB12143
HMDB12143: 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
- HMDB12143Metabolite Likeness · compound_name
- MolClass ID
- 24255
- InChIKey
- XWORXFNMQCQKKK-UHFFFAOYSA-M
- Canonical SMILES
- N=C1NC([O-])=C2C(=N1)N(O)C(O)C(O)(C(O)C(O)CO)N2(O)
- Standard InChI
- InChI=1S/C9H15N5O8/c10-8-11-5-3(6(18)12-8)14(22)9(20,7(19)13(5)21)4(17)2(16)1-15/h2,4,7,15-17,19-22H,1H2,(H3,10,11,12,18)/p-1
- Stored Murcko scaffold
- N=1[CH]NC=C2NCCNC12
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 9
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 219.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 320.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.898
- 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 · HMDB12143