Molecule card · MolClass #17660
1973956
1973956: 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
- 17660
- InChIKey
- GYVRYJYJSZOIOT-ISLYRVAYSA-N
- Canonical SMILES
- CCC2C(=O)N(C(=Nc1ccccc1)S2)S(=O)(=O)c3ccccc3
- Standard InChI
- InChI=1S/C17H16N2O3S2/c1-2-15-16(20)19(24(21,22)14-11-7-4-8-12-14)17(23-15)18-13-9-5-3-6-10-13/h3-12,15H,2H2,1H3/b18-17+
- Stored Murcko scaffold
- N(c1ccccc1)=C2SC[CH]N2Sc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.453 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.066
- 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 · 1973956