Molecule card · MolClass #24978
C327-0166
C327-0166: 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
- C327-0166Compound aggregation · compound_name
- MolClass ID
- 24978
- InChIKey
- NTWAFLWVKDGCIP-UHFFFAOYSA-N
- Canonical SMILES
- CCC(=O)N2N=C(CC2(c1ccc(cc1)OC))c3cccc(c3)NS(C)(=O)=O
- Standard InChI
- InChI=1S/C20H23N3O4S/c1-4-20(24)23-19(14-8-10-17(27-2)11-9-14)13-18(21-23)15-6-5-7-16(12-15)22-28(3,25)26/h5-12,19,22H,4,13H2,1-3H3
- Stored Murcko scaffold
- N=1[N]C(c2ccccc2)CC1c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.45 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.481 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.193
- 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 · C327-0166