Molecule card · MolClass #81120
PD 00502
PD 00502: 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 00502Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81120
- InChIKey
- DBDKBWXBOJKAGR-VCHYOVAHSA-N
- Canonical SMILES
- Oc2c(C=NCCNc1ccccc1)cc(cc2I)I
- Standard InChI
- InChI=1S/C15H14I2N2O/c16-12-8-11(15(20)14(17)9-12)10-18-6-7-19-13-4-2-1-3-5-13/h1-5,8-10,19-20H,6-7H2/b18-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)CCNc2ccccc2
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
- 3
- 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
- 44.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 492.094 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.114
- 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 00502