Molecule card · MolClass #35172
17412888
17412888: 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
- 17412888Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35172
- InChIKey
- UXPSCBKPRNMVSD-UHFFFAOYSA-N
- Canonical SMILES
- c1cnc(nc1)Nc2nc(cs2)c3ccc4ccccc4(c3)
- Standard InChI
- InChI=1S/C17H12N4S/c1-2-5-13-10-14(7-6-12(13)4-1)15-11-22-17(20-15)21-16-18-8-3-9-19-16/h1-11H,(H,18,19,20,21)
- Stored Murcko scaffold
- n1cccnc1Nc2nc(cs2)-c3ccc4ccccc4c3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 78.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 304.371 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.771
- 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 · 17412888