Molecule card · MolClass #13117
1918098
1918098: 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
- 13117
- InChIKey
- BSLPNQRVHUYSHY-AWQFTUOYSA-N
- Canonical SMILES
- COc2cc(C=NNC(=O)CNc1cccc(C)c1)cc(c2(O))I
- Standard InChI
- InChI=1S/C17H18IN3O3/c1-11-4-3-5-13(6-11)19-10-16(22)21-20-9-12-7-14(18)17(23)15(8-12)24-2/h3-9,19,23H,10H2,1-2H3,(H,21,22)/b20-9+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]CNc2ccccc2
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.
- 1917983#13101
- 1920429#13497
- 8005-1521#24459
- Cc1ccccc1NCC(=O)NN=Cc1cc(Br)c(O)c(Br)c1#152289
- Cc1ccccc1NCC(=O)NN=Cc1ccc(Cl)cc1#152293
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 439.248 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.827
- 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.
Xenopus Actin Polymerization
Dataset #12 · 1918098