Molecule card · MolClass #29979
3715248
3715248: 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
- 3715248Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29979
- InChIKey
- IODNCRVUQSKGGF-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(nc1)NC(=O)Cc2cn3ccsc3(n2)
- Standard InChI
- InChI=1S/C13H12N4OS/c1-9-2-3-11(14-7-9)16-12(18)6-10-8-17-4-5-19-13(17)15-10/h2-5,7-8H,6H2,1H3,(H,14,16,18)
- Stored Murcko scaffold
- n1ccccc1N[CH]Cc2nc3sccn3c2
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 87.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.327 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.798
- 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 · 3715248