Molecule card · MolClass #30848
57261197
57261197: 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
- 57261197Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30848
- InChIKey
- CCHYZRFPTNTSFH-UHFFFAOYSA-N
- Canonical SMILES
- N#CC1(CCCC1)NC(=O)CSc3nncn3(c2ccccc2(F))
- Standard InChI
- InChI=1S/C16H16FN5OS/c17-12-5-1-2-6-13(12)22-11-19-21-15(22)24-9-14(23)20-16(10-18)7-3-4-8-16/h1-2,5-6,11H,3-4,7-9H2,(H,20,23)
- Stored Murcko scaffold
- n1nc(SC[CH]NC2CCCC2)n(c1)-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 108.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.244
- 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 · 57261197