Molecule card · MolClass #27489
47199535
47199535: 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
- 47199535Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27489
- InChIKey
- XIUBKBYLJHNXFI-UHFFFAOYSA-N
- Canonical SMILES
- O=C(C#Cc1ccccc1)NCc2ccccc2(F)
- Standard InChI
- InChI=1S/C16H12FNO/c17-15-9-5-4-8-14(15)12-18-16(19)11-10-13-6-2-1-3-7-13/h1-9H,12H2,(H,18,19)
- Stored Murcko scaffold
- C(#Cc1ccccc1)[CH]NCc2ccccc2
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
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 253.272 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.958
- 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 · 47199535