Molecule card · MolClass #34283
49725807
49725807: 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
- 49725807Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34283
- InChIKey
- CHFXUQXSQYMXAD-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)c1nsc(c1(N))C(=O)N(c2ccccc2)C(C(=O)NCc3ccc(F)cc3)c4ccco4
- Standard InChI
- InChI=1S/C24H20FN5O4S/c25-15-10-8-14(9-11-15)13-28-23(32)20(17-7-4-12-34-17)30(16-5-2-1-3-6-16)24(33)21-18(26)19(22(27)31)29-35-21/h1-12,20H,13,26H2,(H2,27,31)(H,28,32)
- Stored Murcko scaffold
- n1sc(cc1)[CH]N(c2ccccc2)C([CH]NCc3ccccc3)c4occc4
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 172.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 493.512 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.224
- 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 · 49725807