Molecule card · MolClass #24151
HMDB04816
HMDB04816: 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
- HMDB04816Metabolite Likeness · compound_name
- MolClass ID
- 24151
- InChIKey
- HLGVWDSKISYREV-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(=NN1c2ccc(cc2)[N+](=O)[O-])c3ccccc3
- Standard InChI
- InChI=1S/C15H11N3O3/c19-15-10-14(11-4-2-1-3-5-11)16-17(15)12-6-8-13(9-7-12)18(20)21/h1-9H,10H2
- Stored Murcko scaffold
- N1=C(c2ccccc2)C[CH]N1c3ccccc3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.091
- 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 · HMDB04816