Molecule card · MolClass #23880
ZINC00098713
ZINC00098713: 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
- ZINC00098713Metabolite Likeness · compound_name
- MolClass ID
- 23880
- InChIKey
- DHBKGYFMNULWTJ-UHFFFAOYSA-M
- Canonical SMILES
- Cc2cc(F)ccc2(Nc1nnc([S-])s1)
- Standard InChI
- InChI=1S/C9H8FN3S2/c1-5-4-6(10)2-3-7(5)11-8-12-13-9(14)15-8/h2-4H,1H3,(H,11,12)(H,13,14)/p-1
- Stored Murcko scaffold
- n1nc(sc1)Nc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.716
- 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 · ZINC00098713