Molecule card · MolClass #24957
C105-1607
C105-1607: 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
- C105-1607Compound aggregation · compound_name
- MolClass ID
- 24957
- InChIKey
- KRWNYOLUIKZHGB-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NC(=O)CCNS(=O)(=O)c3cccc2nonc23
- Standard InChI
- InChI=1S/C16H16N4O4S/c1-11-5-7-12(8-6-11)18-15(21)9-10-17-25(22,23)14-4-2-3-13-16(14)20-24-19-13/h2-8,17H,9-10H2,1H3,(H,18,21)
- Stored Murcko scaffold
- n1onc2c1cccc2SNCC[CH]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.
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
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 360.389 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.854
- 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 · C105-1607