Molecule card · MolClass #12633
1914159
1914159: 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
- 12633
- InChIKey
- KXRSJMKDGUUNRG-YFHOEESVSA-N
- Canonical SMILES
- OC(=O)CC2C(=O)C(=CNc1ccccc1)SC2=S
- Standard InChI
- InChI=1S/C13H11NO3S2/c15-11(16)6-9-12(17)10(19-13(9)18)7-14-8-4-2-1-3-5-8/h1-5,7,9,14H,6H2,(H,15,16)/b10-7-
- Stored Murcko scaffold
- S1[CH]C[CH]C1=CNc2ccccc2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- 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
- 123.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.364 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.705
- 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 · 1914159