Molecule card · MolClass #34141
85146253
85146253: 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
- 85146253Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34141
- InChIKey
- CNYYZAAPULRJDG-IDTAVKCVSA-N
- Canonical SMILES
- Nc4ncnc2c4(nc(N1CCCCC1)n2C3OC(CO)C(O)C3(O))
- Standard InChI
- InChI=1S/C15H22N6O4/c16-12-9-13(18-7-17-12)21(14-11(24)10(23)8(6-22)25-14)15(19-9)20-4-2-1-3-5-20/h7-8,10-11,14,22-24H,1-6H2,(H2,16,17,18)/t8-,10-,11-,14-/m1/s1
- Stored Murcko scaffold
- n1cnc2c(nc(n2C3OCCC3)N4CCCCC4)c1
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
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 4
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 142.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.268
- 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 · 85146253