Molecule card · MolClass #31462
4242326
4242326: 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
- 4242326Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31462
- InChIKey
- HBBZBPYWCXOEEQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)C2=C(O)C=C(CC2(c1ccco1))c3ccco3
- Standard InChI
- InChI=1S/C16H14O4/c1-10(17)16-12(15-5-3-7-20-15)8-11(9-13(16)18)14-4-2-6-19-14/h2-7,9,12,18H,8H2,1H3
- Stored Murcko scaffold
- o1cccc1C2=CC=CC(c3occc3)C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.281 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.49
- 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 · 4242326