Molecule card · MolClass #31913
24812976
24812976: 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
- 24812976Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31913
- InChIKey
- FPNYFMMGGSEBIT-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(nc1)NC(=O)c4cc3C(=O)Oc2ccc(C)cc2c3s4
- Standard InChI
- InChI=1S/C19H14N2O3S/c1-10-3-5-14-12(7-10)17-13(19(23)24-14)8-15(25-17)18(22)21-16-6-4-11(2)9-20-16/h3-9H,1-2H3,(H,20,21,22)
- Stored Murcko scaffold
- n1ccccc1N[CH]c2sc-3c([CH]Oc4ccccc43)c2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.393 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.686
- 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 · 24812976