Molecule card · MolClass #13004
1917400
1917400: 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
- 13004
- InChIKey
- PLYQRHWXINDTOM-UFWORHAWSA-N
- Canonical SMILES
- Cc2cc(cc(C)c2(OCC(=O)NN=Cc1cc(O)ccc1[N+](=O)[O-]))Br
- Standard InChI
- InChI=1S/C17H16BrN3O5/c1-10-5-13(18)6-11(2)17(10)26-9-16(23)20-19-8-12-7-14(22)3-4-15(12)21(24)25/h3-8,22H,9H2,1-2H3,(H,20,23)/b19-8+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]COc2ccccc2
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.
- 1915533#12761
- 1915828#12820
- 1915905#12836
- 1916793#12919
- 1917083#12956
- 1917171#12962
- 1917434#13001
- 1917480#13012
- 1914569#13326
- 1919787#13378
- 2180-0282#24359
- COc1cccc(C=NNC(=O)COc2ccc(C)cc2)c1#152179
- Cc1ccccc1OCC(=O)NN=Cc1ccc(F)cc1#152180
- Cc1ccccc1C=NNC(=O)COc1ccc(Cl)cc1#152183
- COc1ccc(Br)c(C=NNC(=O)COc2cccc(Cl)c2)c1#152202
- Cc1ccc(O)c(C=NNC(=O)COc2ccc(Cl)cc2Br)c1#152204
- CSc1ccc(cc1)C=NNC(=O)COc1ccc(Cl)cc1Br#152225
- CSc1ccc(cc1)C=NNC(=O)COc1ccc(Cl)cc1Cl#152233
- CCc1ccc(OCC(=O)NN=Cc2cccc(OC)c2)cc1#152248
- Fc1ccc(OCC(=O)NN=Cc2ccccc2Br)cc1#152258
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 422.23 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.821
- 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 · 1917400