Molecule card · MolClass #24846
D030-0006
D030-0006: 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
- D030-0006Compound aggregation · compound_name
- MolClass ID
- 24846
- InChIKey
- YCNGGEPHSCUFJO-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(NCC(Nc1ccccc1)c2ccccc2)c3ccccc3
- Standard InChI
- InChI=1S/C20H20N2O2S/c23-25(24,19-14-8-3-9-15-19)21-16-20(17-10-4-1-5-11-17)22-18-12-6-2-7-13-18/h1-15,20-22H,16H2
- Stored Murcko scaffold
- S(NCC(Nc1ccccc1)c2ccccc2)c3ccccc3
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
- 4
- 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
- 66.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.452 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.142
- 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 · D030-0006