Molecule card · MolClass #12948
1916968
1916968: 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
- 12948
- InChIKey
- LZNOJTGFDQCSMZ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3ccccc3(NCN1NC(OC1=S)c2ccccc2)
- Standard InChI
- InChI=1S/C18H17N3O3S/c1-2-23-17(22)14-10-6-7-11-15(14)19-12-21-18(25)24-16(20-21)13-8-4-3-5-9-13/h3-11,19H,2,12H2,1H3
- 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.
- 1917054#12954
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 355.413 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.301
- 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 · 1916968