Molecule card · MolClass #17579
1474360
1474360: 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
- 17579
- InChIKey
- FSLNOYRECCIWJY-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CSC2Nc3ccccc3(C(=O)N2(c1ccccc1(F))))NC4CC4
- Standard InChI
- InChI=1S/C19H16FN3O2S/c20-14-6-2-4-8-16(14)23-18(25)13-5-1-3-7-15(13)22-19(23)26-11-17(24)21-12-9-10-12/h1-8,12H,9-11H2,(H,21,24)
- Stored Murcko scaffold
- N1=C(SC[CH]NC2CC2)N([CH]c3ccccc13)c4ccccc4
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
- 71.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 369.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.556
- 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 · 1474360