Molecule card · MolClass #27410
49666441
49666441: 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
- 49666441Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27410
- InChIKey
- VGZVTIPAJLBYAR-UHFFFAOYSA-N
- Canonical SMILES
- O=C(O)C2(CC(=O)c1c(F)cccc12)(c3ccccc3)
- Standard InChI
- InChI=1S/C16H11FO3/c17-12-8-4-7-11-14(12)13(18)9-16(11,15(19)20)10-5-2-1-3-6-10/h1-8H,9H2,(H,19,20)
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccccc3[CH]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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 54.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.256 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.061
- 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 · 49666441