Molecule card · MolClass #23693
ZINC06864881
ZINC06864881: 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
- ZINC06864881Metabolite Likeness · compound_name
- MolClass ID
- 23693
- InChIKey
- MBDKKDKOYBZLLR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NC(=O)c1c(F)cccc1(F))Nc3cc2ccccc2s3
- Standard InChI
- InChI=1S/C16H10F2N2O2S/c17-10-5-3-6-11(18)14(10)15(21)20-16(22)19-13-8-9-4-1-2-7-12(9)23-13/h1-8H,(H2,19,20,21,22)
- Stored Murcko scaffold
- s1c(cc2ccccc12)N[CH]N[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.601
- 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 · ZINC06864881