Molecule card · MolClass #24906
3360-9846
3360-9846: 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
- 3360-9846Compound aggregation · compound_name
- MolClass ID
- 24906
- InChIKey
- IYUWYFPSPMFUOT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c4csc(NC(=O)C3C2CCC(C2)C3(C(=O)O))n4
- Standard InChI
- InChI=1S/C19H20N2O3S/c1-10-2-4-11(5-3-10)14-9-25-19(20-14)21-17(22)15-12-6-7-13(8-12)16(15)18(23)24/h2-5,9,12-13,15-16H,6-8H2,1H3,(H,23,24)(H,20,21,22)
- Stored Murcko scaffold
- n1c(scc1-c2ccccc2)N[CH]C3CC4CCC3C4
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
- 5
- 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
- 107.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 356.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.41
- 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 · 3360-9846