Molecule card · MolClass #35369
7971784
7971784: 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
- 7971784Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35369
- InChIKey
- FOFLOODFUZNBJA-UHFFFAOYSA-N
- Canonical SMILES
- O=S(=O)(NCCc1cn2ccccc2(n1))c3ccc(F)c(c3)C(F)(F)F
- Standard InChI
- InChI=1S/C16H13F4N3O2S/c17-14-5-4-12(9-13(14)16(18,19)20)26(24,25)21-7-6-11-10-23-8-2-1-3-15(23)22-11/h1-5,8-10,21H,6-7H2
- Stored Murcko scaffold
- n1c2ccccn2cc1CCNSc3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 71.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 387.354 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.2
- 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 · 7971784