Molecule card · MolClass #33795
14739557
14739557: 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
- 14739557Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33795
- InChIKey
- WUASPLVLCIJDLS-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(C)c(c(C)c1)C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)(C)
- Standard InChI
- InChI=1S/C19H24O4/c1-10-8-11(2)13(12(3)9-10)14(20)15-18(4,5)16(21)19(6,7)17(22)23-15/h8-9,15H,1-7H3
- Stored Murcko scaffold
- O1[CH]C[CH]CC1[CH]c2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.44 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.392 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.52
- 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 · 14739557