Molecule card · MolClass #17560
3120208
3120208: 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
- 17560
- InChIKey
- ZDWQZFYFJIRIIS-UHFFFAOYSA-N
- Canonical SMILES
- CCc3nnc(NC(=O)C1=CCN(CC1)S(=O)(=O)c2ccc(F)cc2)s3
- Standard InChI
- InChI=1S/C16H17FN4O3S2/c1-2-14-19-20-16(25-14)18-15(22)11-7-9-21(10-8-11)26(23,24)13-5-3-12(17)4-6-13/h3-7H,2,8-10H2,1H3,(H,18,20,22)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]C2=CCN(Sc3ccccc3)CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 396.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.935
- 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 · 3120208