Molecule card · MolClass #29367
842773
842773: 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
- 842773Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29367
- InChIKey
- SFPGMLMXUYNMNH-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3(C)(NC(c1cccs1)C2C(=O)N(C(=O)C23)c4ccccc4(F))
- Standard InChI
- InChI=1S/C19H17FN2O4S/c1-19(18(25)26-2)14-13(15(21-19)12-8-5-9-27-12)16(23)22(17(14)24)11-7-4-3-6-10(11)20/h3-9,13-15,21H,1-2H3
- Stored Murcko scaffold
- s1cccc1C2NCC3[CH]N([CH]C32)c4ccccc4
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.
- ZINC20150669#23702
- 852325#39388
- 24804883#39689
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.95 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 388.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.834
- 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 · 842773