Molecule card · MolClass #81119
PD 00408
PD 00408: 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 00408Yeast Bioactive Library Cross-Kingdom · compound_name
- MolClass ID
- 81119
- InChIKey
- LZEJMIKQANZQBT-QGMBQPNBSA-N
- Canonical SMILES
- Oc2c(C=NCc1ccc(F)cc1)cc(cc2I)I
- Standard InChI
- InChI=1S/C14H10FI2NO/c15-11-3-1-9(2-4-11)7-18-8-10-5-12(16)6-13(17)14(10)19/h1-6,8,19H,7H2/b18-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)Cc2ccccc2
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.
- 7974383#29329
- 24813829#47964
- BTB 00693#65455
- S 03802#81234
- Clc1cc(Cl)cc(C=NCc2ccccc2)c1#150751
- Oc1c(I)cc(I)cc1C=NCc1ccc(F)cc1#151818
- CC(=NCc1ccc(Cl)c(Cl)c1)c1ccccc1O#151850
- Brc1cccc(C=NCc2ccccc2)c1#154155
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
- 481.043 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.181
- 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 00408