Molecule card · MolClass #17498
1927531
1927531: 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
- 17498
- InChIKey
- GIUQZODZUZOYMJ-QPJJXVBHSA-N
- Canonical SMILES
- Cc2ccc(C=C1NC(NC1(=O))=S)s2
- Standard InChI
- InChI=1S/C9H8N2OS2/c1-5-2-3-6(14-5)4-7-8(12)11-9(13)10-7/h2-4H,1H3,(H2,10,11,12,13)/b7-4+
- Stored Murcko scaffold
- s1cccc1C=C2[CH]N[CH]N2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 101.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.6
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1927531