Molecule card · MolClass #15776
1982516
1982516: 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
- 15776
- InChIKey
- AUUCPZJZXVDVKV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)[N+]=4CC(O)(c2ccc(F)cc2)N3CCCSC3=4
- Standard InChI
- InChI=1S/C19H20FN2OS/c1-14-3-9-17(10-4-14)21-13-19(23,15-5-7-16(20)8-6-15)22-11-2-12-24-18(21)22/h3-10,23H,2,11-13H2,1H3/q+1
- Stored Murcko scaffold
- S1C=2N(CCC1)C(c3ccccc3)C[N+]2c4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.44 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.717
- 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 · 1982516