Molecule card · MolClass #13497
1920429
1920429: 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
- 13497
- InChIKey
- PBILKAQOJWBSJB-DJKKODMXSA-N
- Canonical SMILES
- O=C(CNc1ccc(cc1)I)NN=Cc2ccc(cc2)Cl
- Standard InChI
- InChI=1S/C15H13ClIN3O/c16-12-3-1-11(2-4-12)9-19-20-15(21)10-18-14-7-5-13(17)6-8-14/h1-9,18H,10H2,(H,20,21)/b19-9+
- 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
- 1918098#13117
- 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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 53.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.641 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.852
- 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 · 1920429