Molecule card · MolClass #23807
ZINC08741303
ZINC08741303: 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
- ZINC08741303Metabolite Likeness · compound_name
- MolClass ID
- 23807
- InChIKey
- NVLBJDLOOFVAIZ-UHFFFAOYSA-M
- Canonical SMILES
- [O-]c1ccc(nn1)C4=NNC(N4(c2ccc3OCOc3(c2)))=S
- Standard InChI
- InChI=1S/C13H9N5O3S/c19-11-4-2-8(14-15-11)12-16-17-13(22)18(12)7-1-3-9-10(5-7)21-6-20-9/h1-5H,6H2,(H,15,19)(H,17,22)/p-1
- Stored Murcko scaffold
- n1nc(ccc1)C2=NN[CH]N2c3ccc4OCOc4c3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 127.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.563
- 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 · ZINC08741303