Molecule card · MolClass #16698
1566887
1566887: 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
- 16698
- InChIKey
- OKSPVJFNWJSKGN-UHFFFAOYSA-N
- Canonical SMILES
- O=C3CSC2(C(=O)Nc1ccccc12)N3c4cc(F)ccc4(F)
- Standard InChI
- InChI=1S/C16H10F2N2O2S/c17-9-5-6-11(18)13(7-9)20-14(21)8-23-16(20)10-3-1-2-4-12(10)19-15(16)22/h1-7H,8H2,(H,19,22)
- Stored Murcko scaffold
- S1C[CH]N(c2ccccc2)C13[CH]Nc4ccccc43
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.593
- 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 · 1566887