Molecule card · MolClass #23682
ZINC05838276
ZINC05838276: 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
- ZINC05838276Metabolite Likeness · compound_name
- MolClass ID
- 23682
- InChIKey
- MMUDOMDCGQRYRL-YFKPBYRVSA-N
- Canonical SMILES
- FCCSC2=NC=NC1=NC=NC12
- Standard InChI
- InChI=1S/C7H7FN4S/c8-1-2-13-7-5-6(10-3-9-5)11-4-12-7/h3-5H,1-2H2/t5-/m0/s1
- Stored Murcko scaffold
- N=1C=NC2=NC=NC2C1
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
- 4
- 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
- 74.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 198.222 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.778
- 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 · ZINC05838276