Molecule card · MolClass #33668
22408546
22408546: 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
- 22408546Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33668
- InChIKey
- QEIILPFLAANNPZ-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)NC=2CC(C)(C)CC(=O)C=2(C(=O)Cc1ccccc1)
- Standard InChI
- InChI=1S/C20H27NO2/c1-5-14(2)21-16-12-20(3,4)13-18(23)19(16)17(22)11-15-9-7-6-8-10-15/h6-10,14,21H,5,11-13H2,1-4H3
- Stored Murcko scaffold
- c1ccc(cc1)C[CH]C2=CCCC[CH]2
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.
- 24812874#43180
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
- 46.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 313.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.341
- 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 · 22408546