Molecule card · MolClass #27417
26731919
26731919: 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
- 26731919Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27417
- InChIKey
- WYQVWVXKQZKBHO-UHFFFAOYSA-N
- Canonical SMILES
- Nc4ccccc4(CNc3nc(NCCO)nc2c3(ncn2(CCN1CCOCC1)))
- Standard InChI
- InChI=1S/C20H28N8O2/c21-16-4-2-1-3-15(16)13-23-18-17-19(26-20(25-18)22-5-10-29)28(14-24-17)7-6-27-8-11-30-12-9-27/h1-4,14,29H,5-13,21H2,(H2,22,23,25,26)
- Stored Murcko scaffold
- n1cnc2c(ncn2CCN3CCOCC3)c1NCc4ccccc4
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
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 126.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 412.489 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.441
- 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 · 26731919