Molecule card · MolClass #29637
49668256
49668256: 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
- 49668256Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29637
- InChIKey
- PDPNRXUSOQTSDP-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)N2N=C(OC2(C)(c1cccs1))c3cccc(c3)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H13N3O4S/c1-10(19)17-15(2,13-7-4-8-23-13)22-14(16-17)11-5-3-6-12(9-11)18(20)21/h3-9H,1-2H3
- Stored Murcko scaffold
- N=1[N]C(OC1c2ccccc2)c3sccc3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 113.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 331.348 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.215
- 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 · 49668256