Molecule card · MolClass #33204
49731989
49731989: 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
- 49731989Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33204
- InChIKey
- LEPNVICBLWVZKF-AATRIKPKSA-N
- Canonical SMILES
- Cc3ccc(C=Cc1nc(O)c2c(C)c(C(=O)O)sc2(n1))cc3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C17H13N3O5S/c1-8-3-4-10(7-11(8)20(24)25)5-6-12-18-15(21)13-9(2)14(17(22)23)26-16(13)19-12/h3-7H,1-2H3,(H,22,23)(H,18,19,21)/b6-5+
- Stored Murcko scaffold
- n1cc2ccsc2nc1C=Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 154.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.369 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.755
- 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 · 49731989