Molecule card · MolClass #24735
5350-0194
5350-0194: 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
- Imported compound names
- 5350-0194Compound aggregation · compound_name
- MolClass ID
- 24735
- InChIKey
- WHRVXUHMQZCGCD-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3ccc4c(N)c(C(=O)Nc2ccccc2(C))sc4(n3)
- Standard InChI
- InChI=1S/C22H19N3O2S/c1-13-5-3-4-6-17(13)24-21(26)20-19(23)16-11-12-18(25-22(16)28-20)14-7-9-15(27-2)10-8-14/h3-12H,23H2,1-2H3,(H,24,26)
- Stored Murcko scaffold
- n1c2sc([CH]Nc3ccccc3)cc2ccc1-c4ccccc4
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 105.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.337
- 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.
Compound aggregation
Dataset #16 · 5350-0194