Molecule card · MolClass #24374
0485-0277
0485-0277: 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
- 0485-0277Compound aggregation · compound_name
- MolClass ID
- 24374
- InChIKey
- AMSIEJJCGABWKG-IZZDOVSWSA-N
- Canonical SMILES
- O=C(C=Cc1ccccc1)Nc2nc(cs2)c3ccc(cc3)I
- Standard InChI
- InChI=1S/C18H13IN2OS/c19-15-9-7-14(8-10-15)16-12-23-18(20-16)21-17(22)11-6-13-4-2-1-3-5-13/h1-12H,(H,20,21,22)/b11-6+
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]C=Cc3ccccc3
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.28 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.169
- 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 · 0485-0277