Molecule card · MolClass #24618
1677-0003
1677-0003: 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
- 1677-0003Compound aggregation · compound_name
- MolClass ID
- 24618
- InChIKey
- ZPCJKKRQVCAKDU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cccc(c1)N(CCOC(=O)c2ccccc2)C4=NS(=O)(=O)c3ccccc34
- Standard InChI
- InChI=1S/C23H20N2O4S/c1-17-8-7-11-19(16-17)25(14-15-29-23(26)18-9-3-2-4-10-18)22-20-12-5-6-13-21(20)30(27,28)24-22/h2-13,16H,14-15H2,1H3
- Stored Murcko scaffold
- n1sc2ccccc2c1N(c3ccccc3)CCO[CH]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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 420.483 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.402
- 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 · 1677-0003