Molecule card · MolClass #24732
5186-0046
5186-0046: 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
- 5186-0046Compound aggregation · compound_name
- MolClass ID
- 24732
- InChIKey
- KBTQCSAMDKNHOT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c3csc(Nc2ccc(O)c(c2)C(=O)O)n3
- Standard InChI
- InChI=1S/C17H14N2O3S/c1-10-2-4-11(5-3-10)14-9-23-17(19-14)18-12-6-7-15(20)13(8-12)16(21)22/h2-9,20H,1H3,(H,18,19)(H,21,22)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)Nc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.145
- 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 · 5186-0046