Molecule card · MolClass #33457
49677363
49677363: 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
- 49677363Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33457
- InChIKey
- CPBAHTZRJQATEJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C3OCC(c1ccccc1)=C3(c2ccccc2)
- Standard InChI
- InChI=1S/C16H12O2/c17-16-15(13-9-5-2-6-10-13)14(11-18-16)12-7-3-1-4-8-12/h1-10H,11H2
- Stored Murcko scaffold
- O1[CH]C(c2ccccc2)=C(c3ccccc3)C1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.266 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.731
- 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 · 49677363