Molecule card · MolClass #13691
1922979
1922979: 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
- 13691
- InChIKey
- HRJZWYMHOGUWEJ-LDADJPATSA-N
- Canonical SMILES
- CCN3c1ccccc1SC3(=CC(=O)c2ccc(C)cc2)
- Standard InChI
- InChI=1S/C18H17NOS/c1-3-19-15-6-4-5-7-17(15)21-18(19)12-16(20)14-10-8-13(2)9-11-14/h4-12H,3H2,1-2H3/b18-12+
- Stored Murcko scaffold
- S1C(=C[CH]c2ccccc2)Nc3ccccc13
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.
- 1918474#13177
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 295.4 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.891
- 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 · 1922979