Molecule card · MolClass #32472
24798454
24798454: 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
- 24798454Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32472
- InChIKey
- RSLPVPHJJMSIAQ-UHFFFAOYSA-N
- Canonical SMILES
- OCCC2CN(CCN2(Cc1ccc(F)cc1))Cc3ccc4OCCc4(c3)
- Standard InChI
- InChI=1S/C22H27FN2O2/c23-20-4-1-17(2-5-20)15-25-10-9-24(16-21(25)7-11-26)14-18-3-6-22-19(13-18)8-12-27-22/h1-6,13,21,26H,7-12,14-16H2
- Stored Murcko scaffold
- O1c2ccc(cc2CC1)CN3CCN(Cc4ccccc4)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
- 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
- 35.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 370.461 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.734
- 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 · 24798454