Molecule card · MolClass #26903
847105
847105: 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
- 847105Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26903
- InChIKey
- FEFNRDPXDLIZTH-UHFFFAOYSA-N
- Canonical SMILES
- C=CCN3C(=O)c2c(nc1n2(CCS1))N(C)C3(=O)
- Standard InChI
- InChI=1S/C11H12N4O2S/c1-3-4-15-9(16)7-8(13(2)11(15)17)12-10-14(7)5-6-18-10/h3H,1,4-6H2,2H3
- Stored Murcko scaffold
- n1cnc2nc3SCCn3c2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 264.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.939
- 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 · 847105