Molecule card · MolClass #23837
ZINC00425088
ZINC00425088: 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
- ZINC00425088Metabolite Likeness · compound_name
- MolClass ID
- 23837
- InChIKey
- HXHASLBAMYKNQY-UHFFFAOYSA-N
- Canonical SMILES
- COc2cc3NC(N(Cc1ccc(C)o1)C(=O)c3(cc2(OC)))=S
- Standard InChI
- InChI=1S/C16H16N2O4S/c1-9-4-5-10(22-9)8-18-15(19)11-6-13(20-2)14(21-3)7-12(11)17-16(18)23/h4-7H,8H2,1-3H3,(H,17,23)
- Stored Murcko scaffold
- o1cccc1CN2[CH]Nc3ccccc3[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.376 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.72
- 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 · ZINC00425088