Molecule card · MolClass #31538
85148380
85148380: 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
- 85148380Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31538
- InChIKey
- JJWNLKQBUCLMFF-FQUUOJAGSA-N
- Canonical SMILES
- CC12(CCCC(O1)C(O2)C(O)c3ccccc3)
- Standard InChI
- InChI=1S/C14H18O3/c1-14-9-5-8-11(16-14)13(17-14)12(15)10-6-3-2-4-7-10/h2-4,6-7,11-13,15H,5,8-9H2,1H3/t11-,12-,13+,14-/m0/s1
- Stored Murcko scaffold
- O1C2OC(CCC2)C1Cc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 38.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 234.291 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.253
- 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 · 85148380