Molecule card · MolClass #12586
1914371
1914371: 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
- 12586
- InChIKey
- VBROGWGOUGAUDN-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC(CSC(=N)N)C(O)C(CCc1ccccc1)N2
- Standard InChI
- InChI=1S/C16H19N3OS/c1-11-9-13(10-21-16(17)18)15(20)14(19-11)8-7-12-5-3-2-4-6-12/h2-6,9,20H,7-8,10H2,1H3,(H3,17,18)
- Stored Murcko scaffold
- n1ccccc1CCc2ccccc2
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
- 3
- 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
- 108.29 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.408 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.666
- 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 · 1914371