Molecule card · MolClass #24031
HMDB00389
HMDB00389: 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
- HMDB00389Metabolite Likeness · compound_name
- MolClass ID
- 24031
- InChIKey
- MXQYRFPIGKAGPW-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)C=1CNC=2NC(N)=NC(=O)C=2(N=1)
- Standard InChI
- InChI=1S/C9H11N5O2/c1-2-5(15)4-3-11-7-6(12-4)8(16)14-9(10)13-7/h2-3H2,1H3,(H4,10,11,13,14,16)
- Stored Murcko scaffold
- N1=CNC=2NCC=NC2[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.
- 65253#9677
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 108.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.089
- 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 · HMDB00389