Molecule card · MolClass #28352
49734300
49734300: 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
- 49734300Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28352
- InChIKey
- WDYBNUDBPKGZLO-ANSOJVFESA-N
- Canonical SMILES
- CCC1C(CC2CCN3C(=O)CCCC1C23)Nc4ccccc4
- Standard InChI
- InChI=1S/C20H28N2O/c1-2-16-17-9-6-10-19(23)22-12-11-14(20(17)22)13-18(16)21-15-7-4-3-5-8-15/h3-5,7-8,14,16-18,20-21H,2,6,9-13H2,1H3/t14-,16+,17+,18-,20-/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)NC2CC3CCN4[CH]CCCC(C2)C43
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.45 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.704
- 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 · 49734300