Molecule card · MolClass #13627
1922486
1922486: 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
- MolClass ID
- 13627
- InChIKey
- FCNKIZXPLHJALF-SOFGYWHQSA-N
- Canonical SMILES
- O=C2NC(=S)SC2(=CNc1ccccc1)
- Standard InChI
- InChI=1S/C10H8N2OS2/c13-9-8(15-10(14)12-9)6-11-7-4-2-1-3-5-7/h1-6,11H,(H,12,13,14)/b8-6+
- Stored Murcko scaffold
- S1[CH]N[CH]C1=CNc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 98.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.316 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.306
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1922486