Molecule card · MolClass #26085
56323643
56323643: 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
- 56323643Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26085
- InChIKey
- FNKQXYHWGSIFBK-RPDRRWSUSA-N
- Canonical SMILES
- CC(O)C(O)C1CNc2nc(N)nc(O)c2(N1)
- Standard InChI
- InChI=1S/C9H15N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17)/t3-,4+,6-/m0/s1
- Stored Murcko scaffold
- n1cnc2NCCNc2c1
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.
- 3199269#14914
- ZINC06031693#23907
- HMDB01216#23984
- 22414639#26492
- 22414588#26667
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 6
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 136.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.247 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.175
- 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 · 56323643