Molecule card · MolClass #30822
49673979
49673979: 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
- 49673979Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30822
- InChIKey
- FWQKSLCZIVBUSF-UHFFFAOYSA-N
- Canonical SMILES
- O=C2OCC(c1ccc(Cl)s1)=C2c3ccccc3[N+](=O)[O-]
- Standard InChI
- InChI=1S/C14H8ClNO4S/c15-12-6-5-11(21-12)9-7-20-14(17)13(9)8-3-1-2-4-10(8)16(18)19/h1-6H,7H2
- Stored Murcko scaffold
- O1[CH]C(c2ccccc2)=C(c3sccc3)C1
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.737 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.932
- 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 · 49673979