Molecule card · MolClass #12954
1917054
1917054: 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
- 12954
- InChIKey
- WGSZIUCQMYNCGX-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)C3NN(CNc2ccccc2)C(O3)=S
- Standard InChI
- InChI=1S/C15H13N3O2S/c19-13-8-6-11(7-9-13)14-17-18(15(21)20-14)10-16-12-4-2-1-3-5-12/h1-9,16,19H,10H2
- Stored Murcko scaffold
- N1=C(O[CH]N1CNc2ccccc2)c3ccccc3
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.
- 1916968#12948
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.35 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 299.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.025
- 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 · 1917054