Molecule card · MolClass #33326
17509803
17509803: 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
- 17509803Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33326
- InChIKey
- LHPRJRLAFOIXGB-QGOAFFKASA-N
- Canonical SMILES
- COc4ccc(C=C2CCC(C1CCCC1)C2(=O))cc4(Cn3cccn3)
- Standard InChI
- InChI=1S/C22H26N2O2/c1-26-21-10-7-16(14-19(21)15-24-12-4-11-23-24)13-18-8-9-20(22(18)25)17-5-2-3-6-17/h4,7,10-14,17,20H,2-3,5-6,8-9,15H2,1H3/b18-13+
- Stored Murcko scaffold
- n1cccn1Cc2cccc(c2)C=C3[CH]C(CC3)C4CCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 350.455 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.528
- 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 · 17509803