Molecule card · MolClass #24609
1346-1314
1346-1314: 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
- 1346-1314Compound aggregation · compound_name
- MolClass ID
- 24609
- InChIKey
- AKZCUWIRBSFXJU-UHFFFAOYSA-N
- Canonical SMILES
- Nc1ccc(cc1)C(=O)Nc3nc2ccccc2s3
- Standard InChI
- InChI=1S/C14H11N3OS/c15-10-7-5-9(6-8-10)13(18)17-14-16-11-3-1-2-4-12(11)19-14/h1-8H,15H2,(H,16,17,18)
- Stored Murcko scaffold
- n1c(sc2ccccc12)N[CH]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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.085
- 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 · 1346-1314