Molecule card · MolClass #13420
1919978
1919978: 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
- 13420
- InChIKey
- VCTZLTPHOLABIJ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)S(=O)(=O)NC3Nc4ccccc4(NC3(Nc2cccc(c2)S(N)(=O)=O))
- Standard InChI
- InChI=1S/C21H19N5O4S2/c1-14-9-11-16(12-10-14)32(29,30)26-21-20(24-18-7-2-3-8-19(18)25-21)23-15-5-4-6-17(13-15)31(22,27)28/h2-13H,1H3,(H,23,24)(H,25,26)(H2,22,27,28)
- Stored Murcko scaffold
- n1c2ccccc2nc(Nc3ccccc3)c1NSc4ccccc4
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 160.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 469.54 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.952
- 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 · 1919978