Molecule card · MolClass #24062
HMDB02287
HMDB02287: 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
- HMDB02287Metabolite Likeness · compound_name
- MolClass ID
- 24062
- InChIKey
- KIWQWJKWBHZMDT-UHFFFAOYSA-N
- Canonical SMILES
- NC1CCSC1(=O)
- Standard InChI
- InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2
- Stored Murcko scaffold
- S1[CH]CCC1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 117.171 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.212
- 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 · HMDB02287