Molecule card · MolClass #29965
4256854
4256854: 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
- 4256854Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29965
- InChIKey
- CBKHXRZAUJRXER-UHFFFAOYSA-N
- Canonical SMILES
- CCCC=1OC=2CC(C)(C)CC(=O)C=2(C(=O)C=1(CC))
- Standard InChI
- InChI=1S/C16H22O3/c1-5-7-12-10(6-2)15(18)14-11(17)8-16(3,4)9-13(14)19-12/h5-9H2,1-4H3
- Stored Murcko scaffold
- O1C=C[CH]C=2[CH]CCCC12
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.
- 14724641#41930
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.345 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.979
- 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 · 4256854