Molecule card · MolClass #81118
PD 00407
PD 00407: 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 00407Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81118
- InChIKey
- LGCLXMQLBRRWBI-MKMNVTDBSA-N
- Canonical SMILES
- Oc2c(C=NCC1CC1)cc(cc2I)I
- Standard InChI
- InChI=1S/C11H11I2NO/c12-9-3-8(11(15)10(13)4-9)6-14-5-7-1-2-7/h3-4,6-7,15H,1-2,5H2/b14-6+
- Stored Murcko scaffold
- N(=Cc1ccccc1)CC2CC2
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.
- Oc1c(I)cc(I)cc1C=NCC1CC1#151817
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
- 32.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 427.02 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.394
- 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 00407