Molecule card · MolClass #24239
HMDB00942
HMDB00942: 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
- HMDB00942Metabolite Likeness · compound_name
- MolClass ID
- 24239
- InChIKey
- XHIXPVCTDRNTTC-UHFFFAOYSA-N
- Canonical SMILES
- NC1=NC(=O)C=2NC(CNC=2(N1))C(O)C(O)CO
- Standard InChI
- InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)
- Stored Murcko scaffold
- N1=CNC=2NCCNC2[CH]1
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.
- 24867535#9377
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 7
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.82
- 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 · HMDB00942