Molecule card · MolClass #33828
22400874
22400874: 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
- 22400874Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33828
- InChIKey
- KAZIDGJQPDRPEV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccccc1C2(CCOC(C)(C)C2)(CCN3CCCCC3)
- Standard InChI
- InChI=1S/C21H33NO/c1-18-9-5-6-10-19(18)21(12-16-23-20(2,3)17-21)11-15-22-13-7-4-8-14-22/h5-6,9-10H,4,7-8,11-17H2,1-3H3
- Stored Murcko scaffold
- O1CCC(c2ccccc2)(CC1)CCN3CCCCC3
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.431
- 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 · 22400874