Molecule card · MolClass #13255
1918814
1918814: 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
- 13255
- InChIKey
- CMKMJDUZLALJHH-LFIBNONCSA-N
- Canonical SMILES
- CN(C)c1ccc(cc1)C=NNc2ccc(cc2)S(=O)(=O)O
- Standard InChI
- InChI=1S/C15H17N3O3S/c1-18(2)14-7-3-12(4-8-14)11-16-17-13-5-9-15(10-6-13)22(19,20)21/h3-11,17H,1-2H3,(H,19,20,21)/b16-11+
- Stored Murcko scaffold
- N(=Cc1ccccc1)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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 90.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 319.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.008
- 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 · 1918814