Molecule card · MolClass #31689
47195852
47195852: 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
- 47195852Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31689
- InChIKey
- FXNDDXOPFLEXRG-UHFFFAOYSA-N
- Canonical SMILES
- Oc1cccc2c3CCCCc3(oc12)
- Standard InChI
- InChI=1S/C12H12O2/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h3,5-6,13H,1-2,4,7H2
- Stored Murcko scaffold
- o1c2ccccc2c3c1CCCC3
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.
- 17505959#45505
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 188.223 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.729
- 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 · 47195852