Molecule card · MolClass #34872
22408262
22408262: 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
- 22408262Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34872
- InChIKey
- PRCKGPKGLNUWJI-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc2C(=CC(=O)Oc2(c1))CN3CC=C(CC3)c4ccccc4
- Standard InChI
- InChI=1S/C23H23NO2/c1-2-17-8-9-21-20(15-23(25)26-22(21)14-17)16-24-12-10-19(11-13-24)18-6-4-3-5-7-18/h3-10,14-15H,2,11-13,16H2,1H3
- Stored Murcko scaffold
- O1[CH]C=C(c2ccccc12)CN3CC=C(c4ccccc4)CC3
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
- 29.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.435 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.494
- 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 · 22408262