Molecule card · MolClass #80681
S 13711
S 13711: 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
- S 13711Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 80681
- InChIKey
- MLVPZNQXPDJUEK-PKNBQFBNSA-N
- Canonical SMILES
- O=C1C(Cc2ccccc12)=Cc3c(F)cccc3Cl
- Standard InChI
- InChI=1S/C16H10ClFO/c17-14-6-3-7-15(18)13(14)9-11-8-10-4-1-2-5-12(10)16(11)19/h1-7,9H,8H2/b11-9+
- Stored Murcko scaffold
- c1ccc(cc1)C=C2[CH]c3ccccc3C2
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.
- 2108#11951
- O=C1C(=Cc2c(F)cccc2Cl)Cc2ccccc21#150861
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.702 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.319
- 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.
Yeast Bioactive Library Cross-Kingdom
Dataset #23 · S 13711