Molecule card · MolClass #29012
47193828
47193828: 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
- 47193828Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29012
- InChIKey
- BDILTGVTEOHPIK-JOYOIKCWSA-N
- Canonical SMILES
- CC1C=CC(=O)OC1c2ccccc2
- Standard InChI
- InChI=1S/C12H12O2/c1-9-7-8-11(13)14-12(9)10-5-3-2-4-6-10/h2-9,12H,1H3/t9-,12+/m0/s1
- Stored Murcko scaffold
- O1[CH]C=CCC1c2ccccc2
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.
- 22416902#31199
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 188.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.572
- 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 · 47193828