Molecule card · MolClass #6219
64224-21-1
64224-21-1: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 6219
- InChIKey
- CKNAQFVBEHDJQV-UHFFFAOYSA-N
- Canonical SMILES
- CC2=C(c1cnccn1)SSC2=S
- Standard InChI
- InChI=1S/C8H6N2S3/c1-5-7(12-13-8(5)11)6-4-9-2-3-10-6/h2-4H,1H3
- Stored Murcko scaffold
- n1ccnc(c1)C=2SS[CH]C2
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.345
- 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.
Toxicity Benchmark
Dataset #5 · 64224-21-1
Ames Categorization
Dataset #6 · 64224-21-1