Molecule card · MolClass #13254
1918812
1918812: 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
- 13254
- InChIKey
- FSINITVGBUFTCH-XNTDXEJSSA-N
- Canonical SMILES
- COc2cccc(C=NNc1ccc(cc1)S(=O)(=O)O)c2
- Standard InChI
- InChI=1S/C14H14N2O4S/c1-20-13-4-2-3-11(9-13)10-15-16-12-5-7-14(8-6-12)21(17,18)19/h2-10,16H,1H3,(H,17,18,19)/b15-10+
- 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
- 5
- 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
- 96.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.714
- 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 · 1918812