Molecule card · MolClass #13746
3001076
3001076: 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
- MolClass ID
- 13746
- InChIKey
- JMJUHQGBJVXWOS-UHFFFAOYSA-N
- Canonical SMILES
- O=C4NC(=O)C3C4(C=CC(C(O)c1ccc(cc1)I)N3(Nc2ccccn2))
- Standard InChI
- InChI=1S/C19H17IN4O3/c20-12-6-4-11(5-7-12)17(25)14-9-8-13-16(19(27)22-18(13)26)24(14)23-15-3-1-2-10-21-15/h1-10,13-14,16-17,25H,(H,21,23)(H,22,26,27)
- Stored Murcko scaffold
- n1ccccc1NN2C(C=CC3[CH]N[CH]C23)Cc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 94.56 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 476.268 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.67
- 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.
Auto-fluorescence Prediction
Dataset #13 · 3001076