Molecule card · MolClass #25938
856159
856159: 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
- 856159Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25938
- InChIKey
- LGLZRUQGFUJOOH-BKZIUTAZSA-N
- Canonical SMILES
- OC1C2CCCC1C3(O)(CCCCC3(C2))
- Standard InChI
- InChI=1S/C13H22O2/c14-12-9-4-3-6-11(12)13(15)7-2-1-5-10(13)8-9/h9-12,14-15H,1-8H2/t9?,10?,11?,12-,13+/m1/s1
- Stored Murcko scaffold
- C1CCC2C(C1)CC3CCCC2C3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 40.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 210.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.212
- 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 · 856159