Molecule card · MolClass #13356
1919621
1919621: 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
- 13356
- InChIKey
- IFTAUFOEDCOUKF-HAVVHWLPSA-N
- Canonical SMILES
- Cc1ccc(cc1)C(=O)NC(=Cc2ccc(o2)c3ccc(cc3)Br)C(=O)NCCCN(C)C
- Standard InChI
- InChI=1S/C26H28BrN3O3/c1-18-5-7-20(8-6-18)25(31)29-23(26(32)28-15-4-16-30(2)3)17-22-13-14-24(33-22)19-9-11-21(27)12-10-19/h5-14,17H,4,15-16H2,1-3H3,(H,28,32)(H,29,31)/b23-17+
- Stored Murcko scaffold
- o1c(C=CN[CH]c2ccccc2)ccc1-c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 510.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.58
- 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 · 1919621