Molecule card · MolClass #31823
24797892
24797892: 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
- 24797892Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31823
- InChIKey
- OHCFKXFRSXOZLU-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc2OCC(=Cc2(c1))CN3CCN(C(C)C)C(CCO)C3
- Standard InChI
- InChI=1S/C20H30N2O3/c1-15(2)22-8-7-21(13-18(22)6-9-23)12-16-10-17-11-19(24-3)4-5-20(17)25-14-16/h4-5,10-11,15,18,23H,6-9,12-14H2,1-3H3
- Stored Murcko scaffold
- O1c2ccccc2C=C(C1)CN3CCNCC3
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
- 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
- 45.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 346.465 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.73
- 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 · 24797892