Molecule card · MolClass #23580
ZINC20585326
ZINC20585326: 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
- ZINC20585326Metabolite Likeness · compound_name
- MolClass ID
- 23580
- InChIKey
- QQCLZGVCYVXRJS-UHFFFAOYSA-N
- Canonical SMILES
- Nc3cc(F)ccc3(Nc1ccc2OC(F)(F)Oc2(c1))
- Standard InChI
- InChI=1S/C13H9F3N2O2/c14-7-1-3-10(9(17)5-7)18-8-2-4-11-12(6-8)20-13(15,16)19-11/h1-6,18H,17H2
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.218 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.775
- 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 · ZINC20585326