Molecule card · MolClass #13125
1918177
1918177: 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
- 13125
- InChIKey
- ZVWMIYIBINYQQK-VXLYETTFSA-N
- Canonical SMILES
- COc2ccccc2(C=NNC(=O)CSCc1ccccc1Br)
- Standard InChI
- InChI=1S/C17H17BrN2O2S/c1-22-16-9-5-3-6-13(16)10-19-20-17(21)12-23-11-14-7-2-4-8-15(14)18/h2-10H,11-12H2,1H3,(H,20,21)/b19-10+
- Stored Murcko scaffold
- N(=Cc1ccccc1)N[CH]CSCc2ccccc2
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.
- 1918143#13122
- 17432138#35140
- FC(F)(F)c1cccc(C=NNC(=O)CSCc2ccccc2)c1#153471
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 75.99 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 393.299 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.791
- 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 · 1918177