Molecule card · MolClass #18111
1702560
1702560: 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
- 18111
- InChIKey
- KLWKZOIDCQOFSQ-UHFFFAOYSA-N
- Canonical SMILES
- CCOc2cccc3C4C(C(C)(C)N(C(=O)c1cccc(F)c1)c23)SSC4=S
- Standard InChI
- InChI=1S/C21H18FNO2S3/c1-4-25-15-10-6-9-14-16-18(27-28-20(16)26)21(2,3)23(17(14)15)19(24)12-7-5-8-13(22)11-12/h5-11H,4H2,1-3H3
- Stored Murcko scaffold
- S1SC2=C([CH]1)c3ccccc3N([CH]c4ccccc4)C2
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.
- 1774615#16884
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 61.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.571 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.231
- 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 · 1702560