Molecule card · MolClass #34362
49673230
49673230: 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
- 49673230Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34362
- InChIKey
- QQAPYCCTKYLXHU-VXLYETTFSA-N
- Canonical SMILES
- CC(=NNc2ncnc1c2(c(C)c(C)s1))c3ccccn3
- Standard InChI
- InChI=1S/C15H15N5S/c1-9-11(3)21-15-13(9)14(17-8-18-15)20-19-10(2)12-6-4-5-7-16-12/h4-8H,1-3H3,(H,17,18,20)/b19-10+
- Stored Murcko scaffold
- N(=Cc1ncccc1)Nc2ncnc3sccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.38 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.69
- 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 · 49673230