Molecule card · MolClass #34464
49822142
49822142: 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
- 49822142Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34464
- InChIKey
- BEVIENIODDZCMI-VBKFSLOCSA-N
- Canonical SMILES
- O=C(CCN2C(=O)C(=Cc1ccc(F)cc1)SC2=S)NCCCn3ccnc3
- Standard InChI
- InChI=1S/C19H19FN4O2S2/c20-15-4-2-14(3-5-15)12-16-18(26)24(19(27)28-16)10-6-17(25)22-7-1-9-23-11-8-21-13-23/h2-5,8,11-13H,1,6-7,9-10H2,(H,22,25)/b16-12-
- Stored Murcko scaffold
- n1ccn(c1)CCCN[CH]CCN2[CH]SC(=Cc3ccccc3)[CH]2
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.62 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 418.511 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.769
- 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 · 49822142