Molecule card · MolClass #13100
1917974
1917974: 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
- 13100
- InChIKey
- IYZREJCGMKCEDM-UUYOSTAYSA-N
- Canonical SMILES
- COc3ccc1ccccc1c3(C=NNC(=O)COc2cccc(c2)Br)
- Standard InChI
- InChI=1S/C20H17BrN2O3/c1-25-19-10-9-14-5-2-3-8-17(14)18(19)12-22-23-20(24)13-26-16-7-4-6-15(21)11-16/h2-12H,13H2,1H3,(H,23,24)/b22-12-
- Stored Murcko scaffold
- N(=Cc1cccc2ccccc12)N[CH]COc3ccccc3
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.
- 1917822#13079
- 1918119#13118
- 1919098#13292
- Clc1cccc(OCC(=O)NN=Cc2cccc3ccccc32)c1#152391
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 413.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.68
- 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 · 1917974