Molecule card · MolClass #28815
24779908
24779908: 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
- 24779908Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28815
- InChIKey
- ZMHHNRAFSIISBK-UHFFFAOYSA-N
- Canonical SMILES
- Nc2ncc(N=Nc1cc(ccc1Cl)C(=O)O)s2
- Standard InChI
- InChI=1S/C10H7ClN4O2S/c11-6-2-1-5(9(16)17)3-7(6)14-15-8-4-13-10(12)18-8/h1-4H,(H2,12,13)(H,16,17)
- Stored Murcko scaffold
- N(=Nc1ccccc1)c2scnc2
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.
- 14743626#51427
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- 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
- 129.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.708 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.127
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 24779908