Molecule card · MolClass #35239
14746398
14746398: 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
- 14746398Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35239
- InChIKey
- BLZSQODEQZHCBS-UHFFFAOYSA-N
- Canonical SMILES
- O=C1c3cccc4c(ccc(C(=O)N1c2nccs2)c34)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H7N3O4S/c19-13-9-3-1-2-8-11(18(21)22)5-4-10(12(8)9)14(20)17(13)15-16-6-7-23-15/h1-7H
- Stored Murcko scaffold
- n1ccsc1N2[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
- 4
- 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
- 121.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 325.3 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.43
- 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 · 14746398