Molecule card · MolClass #81117
PD 00406
PD 00406: 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
- PD 00406Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81117
- InChIKey
- QHYNNSSGZPIJFS-FBCYGCLPSA-N
- Canonical SMILES
- Oc3c(C=NCc1csc2ccccc12)cc(cc3I)I
- Standard InChI
- InChI=1S/C16H11I2NOS/c17-12-5-10(16(20)14(18)6-12)7-19-8-11-9-21-15-4-2-1-3-13(11)15/h1-7,9,20H,8H2/b19-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Cc2csc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 519.14 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.75
- 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 · PD 00406