Molecule card · MolClass #34430
49642417
49642417: 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
- 49642417Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34430
- InChIKey
- PSRMOLGWPSXUTN-UHFFFAOYSA-N
- Canonical SMILES
- Cc4nnc(N1C(=O)c2cccc3c(ccc(C1(=O))c23)[N+](=O)[O-])s4
- Standard InChI
- InChI=1S/C15H8N4O4S/c1-7-16-17-15(24-7)18-13(20)9-4-2-3-8-11(19(22)23)6-5-10(12(8)9)14(18)21/h2-6H,1H3
- Stored Murcko scaffold
- n1nc(sc1)N2[CH]c3cccc4cccc([CH]2)c43
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 134.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 340.315 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.368
- 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 · 49642417