Molecule card · MolClass #15603
1933946
1933946: 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
- 15603
- InChIKey
- IMQPBOCLKHMCCL-RQZCQDPDSA-N
- Canonical SMILES
- COc1cc(ncn1)NN=C(C)c2ccc(cc2)I
- Standard InChI
- InChI=1S/C13H13IN4O/c1-9(10-3-5-11(14)6-4-10)17-18-12-7-13(19-2)16-8-15-12/h3-8H,1-2H3,(H,15,16,18)/b17-9+
- Stored Murcko scaffold
- n1cnc(cc1)NN=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.
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.173 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.522
- 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 · 1933946