Molecule card · MolClass #23533
ZINC05957754
ZINC05957754: 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
- Imported compound names
- ZINC05957754Metabolite Likeness · compound_name
- MolClass ID
- 23533
- InChIKey
- QWIVUCLTMDQHOY-SFHVURJKSA-O
- Canonical SMILES
- C[N+](C)CCCC3(O)(c1ccccc1Sc2ccc(cc23)C(F)(F)F)
- Standard InChI
- InChI=1S/C19H20F3NOS/c1-23(2)11-5-10-18(24)14-6-3-4-7-16(14)25-17-9-8-13(12-15(17)18)19(20,21)22/h3-4,6-9,12,24H,5,10-11H2,1-2H3/p+1/t18-/m0/s1
- Stored Murcko scaffold
- S1c2ccccc2Cc3ccccc13
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.438 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.385
- 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.
Metabolite Likeness
Dataset #15 · ZINC05957754