Molecule card · MolClass #32611
14730917
14730917: 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
- 14730917Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32611
- InChIKey
- XPMQTSQXLSWAAZ-UHFFFAOYSA-N
- Canonical SMILES
- C[N+]3(CCCOC(=O)C1(CCCC1)c2ccccc2)(CCOCC3)
- Standard InChI
- InChI=1S/C20H30NO3/c1-21(13-16-23-17-14-21)12-7-15-24-19(22)20(10-5-6-11-20)18-8-3-2-4-9-18/h2-4,8-9H,5-7,10-17H2,1H3/q+1
- Stored Murcko scaffold
- O([CH]C1(c2ccccc2)CCCC1)CCC[NH+]3CCOCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.53 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.458 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.112
- 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 · 14730917