Molecule card · MolClass #13334
1919421
1919421: 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
- 13334
- InChIKey
- GHMMMPFXCQHEHS-KEBDBYFISA-N
- Canonical SMILES
- COc1cc3c(cc1(C=NNC(N)=S))oc(C)c3(c2ccccc2)
- Standard InChI
- InChI=1S/C18H17N3O2S/c1-11-17(12-6-4-3-5-7-12)14-9-15(22-2)13(8-16(14)23-11)10-20-21-18(19)24/h3-10H,1-2H3,(H3,19,21,24)/b20-10+
- Stored Murcko scaffold
- o1cc(-c2ccccc2)c3ccccc13
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.
- 7978305#28390
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 104.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.987
- 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 · 1919421