Molecule card · MolClass #17179
2074822
2074822: 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
- 17179
- InChIKey
- LACBIFKKUQUYGG-UHFFFAOYSA-N
- Canonical SMILES
- O=S1(=O)(CCN(CC1)Cc3cc(F)cc2COCOc23)
- Standard InChI
- InChI=1S/C13H16FNO4S/c14-12-5-10(13-11(6-12)8-18-9-19-13)7-15-1-3-20(16,17)4-2-15/h5-6H,1-4,7-9H2
- Stored Murcko scaffold
- O1c2c(cccc2CN3CCSCC3)COC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.335 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.202
- 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 · 2074822