Molecule card · MolClass #24447
8003-9574
8003-9574: 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
- 8003-9574Compound aggregation · compound_name
- MolClass ID
- 24447
- InChIKey
- MQPIEKIYEIBZKM-FRKPEAEDSA-N
- Canonical SMILES
- Oc2c(C=Nc1ccc(cc1)[N+](=O)[O-])cc(cc2I)I
- Standard InChI
- InChI=1S/C13H8I2N2O3/c14-9-5-8(13(18)12(15)6-9)7-16-10-1-3-11(4-2-10)17(19)20/h1-7,18H/b16-7+
- Stored Murcko scaffold
- N(=Cc1ccccc1)c2ccccc2
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.
- 29743-15-5#3633
- NOCAS_M182#4302
- 26227-73-6#6483
- 29743-15-5#7815
- 24140-30-5#8089
- 26227-73-6#8470
- 1913210#11264
- 1913227#11267
- 1913208#11268
- 1913228#11270
- 1913209#11291
- 1913206#11299
- 1913353#11357
- 1913214#11360
- 1913147#12442
- 1913760#12502
- 1913765#12506
- 1914814#12628
- 1917288#12972
- 1918933#13275
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
- 75.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 494.024 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.998
- 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.
Compound aggregation
Dataset #16 · 8003-9574