Molecule card · MolClass #24947
8007-6715
8007-6715: 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
- 8007-6715Compound aggregation · compound_name
- MolClass ID
- 24947
- InChIKey
- ALQLHOIHQKZZPH-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)S(=O)(=O)c1cccc(c1)C(=O)Nc2nnc(C)s2
- Standard InChI
- InChI=1S/C14H18N4O3S2/c1-4-18(5-2)23(20,21)12-8-6-7-11(9-12)13(19)15-14-17-16-10(3)22-14/h6-9H,4-5H2,1-3H3,(H,15,17,19)
- Stored Murcko scaffold
- n1nc(sc1)N[CH]c2ccccc2
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.
- 2066536#16404
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 7
- 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
- 128.88 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 354.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.437
- 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 · 8007-6715