Molecule card · MolClass #32451
47197283
47197283: 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
- 47197283Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32451
- InChIKey
- FXBWUMYZDFNSIT-UHFFFAOYSA-N
- Canonical SMILES
- CCOc4cccc(CN1CCCC(C1)N2CCc3ccccc3(C2))c4(O)
- Standard InChI
- InChI=1S/C23H30N2O2/c1-2-27-22-11-5-9-20(23(22)26)15-24-13-6-10-21(17-24)25-14-12-18-7-3-4-8-19(18)16-25/h3-5,7-9,11,21,26H,2,6,10,12-17H2,1H3
- Stored Murcko scaffold
- c1ccc(cc1)CN2CCCC(N3Cc4ccccc4CC3)C2
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 366.497 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.389
- 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 · 47197283