Molecule card · MolClass #31618
85148505
85148505: 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
- 85148505Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31618
- InChIKey
- HWFAWYVTUVUZMX-UHFFFAOYSA-N
- Canonical SMILES
- CC2(C)(CC(=O)C=C(c1cccc(O)c1)C2(=O))
- Standard InChI
- InChI=1S/C14H14O3/c1-14(2)8-11(16)7-12(13(14)17)9-4-3-5-10(15)6-9/h3-7,15H,8H2,1-2H3
- Stored Murcko scaffold
- c1ccc(cc1)C2=C[CH]CC[CH]2
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 230.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.504
- 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 · 85148505