Molecule card · MolClass #26886
56323022
56323022: 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
- 56323022Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26886
- InChIKey
- NLAUKVHPLXBXRE-OFIAHOICSA-N
- Canonical SMILES
- CC(O)C3(O)(CCC2C4CCC1CC(O)CCC1(C)C4(=CCC23(C)))
- Standard InChI
- InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h7,13-16,18,22-24H,4-6,8-12H2,1-3H3/t13?,14-,15-,16+,18-,19-,20-,21-/m0/s1
- Stored Murcko scaffold
- C1=C2C3CCCCC3CCC2C4CCCC4C1
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 334.494 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.383
- 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 · 56323022