Molecule card · MolClass #33823
49672481
49672481: 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
- 49672481Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33823
- InChIKey
- APLYQFNHZBZDJY-HEHNFIMWSA-N
- Canonical SMILES
- CCCC(=NC(C)CC)C=1C(=O)CC(CC=1(O))c2ccccc2
- Standard InChI
- InChI=1S/C20H27NO2/c1-4-9-17(21-14(3)5-2)20-18(22)12-16(13-19(20)23)15-10-7-6-8-11-15/h6-8,10-11,14,16,22H,4-5,9,12-13H2,1-3H3/b21-17+
- Stored Murcko scaffold
- c1ccc(cc1)C2C[CH]C=CC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.693
- 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 · 49672481