Molecule card · MolClass #13093
1917924
1917924: 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
- 13093
- InChIKey
- DUGRIXCALFSETO-OIKHISIKSA-N
- Canonical SMILES
- O=C(NN=CC(=Cc1ccccc1)Br)Nc2ccccc2
- Standard InChI
- InChI=1S/C16H14BrN3O/c17-14(11-13-7-3-1-4-8-13)12-18-20-16(21)19-15-9-5-2-6-10-15/h1-12H,(H2,19,20,21)/b14-11-,18-12+
- Stored Murcko scaffold
- N(=CC=Cc1ccccc1)N[CH]Nc2ccccc2
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
- 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
- 344.206 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.372
- 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 · 1917924