Molecule card · MolClass #34794
22415625
22415625: 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
- 22415625Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34794
- InChIKey
- PYPLLNCCLNXPDB-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC2C(=O)Nc1ccccc1S2)Nc3ccccc3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C16H13N3O4S/c20-15(17-10-5-1-3-7-12(10)19(22)23)9-14-16(21)18-11-6-2-4-8-13(11)24-14/h1-8,14H,9H2,(H,17,20)(H,18,21)
- Stored Murcko scaffold
- S1c2ccccc2N[CH]C1C[CH]Nc3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.731
- 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 · 22415625