Molecule card · MolClass #24242
HMDB11691
HMDB11691: 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
- HMDB11691Metabolite Likeness · compound_name
- MolClass ID
- 24242
- InChIKey
- NMPZCCZXCOMSDQ-ZRTZXPPTSA-N
- Canonical SMILES
- NC=1C=CN(C(=O)N=1)C3OC(CO)C2OP(=O)(O)OC23
- Standard InChI
- InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8?/m1/s1
- Stored Murcko scaffold
- N1=CC=CN([CH]1)C2OCC3OPOC23
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
- 10
- 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
- 153.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 305.182 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -3.262
- 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 · HMDB11691