Molecule card · MolClass #34784
22415907
22415907: 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
- 22415907Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34784
- InChIKey
- YFEHTBDPQOLLAF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C1CCCO1)N2CCN(CC2)C(Nc3ccc(F)cc3)=S
- Standard InChI
- InChI=1S/C16H20FN3O2S/c17-12-3-5-13(6-4-12)18-16(23)20-9-7-19(8-10-20)15(21)14-2-1-11-22-14/h3-6,14H,1-2,7-11H2,(H,18,23)
- Stored Murcko scaffold
- O1CCCC1[CH]N2CCN([CH]Nc3ccccc3)CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.058
- 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 · 22415907