Molecule card · MolClass #15275
2066582
2066582: 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
- 15275
- InChIKey
- QPAPKKSCKICNOT-RVDMUPIBSA-N
- Canonical SMILES
- OC(=CSc2nnc(Cc1ccccc1)o2)c3ccc(F)cc3
- Standard InChI
- InChI=1S/C17H13FN2O2S/c18-14-8-6-13(7-9-14)15(21)11-23-17-20-19-16(22-17)10-12-4-2-1-3-5-12/h1-9,11,21H,10H2/b15-11+
- Stored Murcko scaffold
- n1nc(oc1SC=Cc2ccccc2)Cc3ccccc3
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.
- 16953474#31198
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 328.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.502
- 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 · 2066582