Molecule card · MolClass #31612
49824562
49824562: 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
- 49824562Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31612
- InChIKey
- LBUSTISNVMYRQA-WCBMZHEXSA-N
- Canonical SMILES
- CC1=CC(C)C(CC1(=O))c2c(F)cccc2Cl
- Standard InChI
- InChI=1S/C14H14ClFO/c1-8-6-9(2)13(17)7-10(8)14-11(15)4-3-5-12(14)16/h3-6,8,10H,7H2,1-2H3/t8-,10+/m0/s1
- Stored Murcko scaffold
- c1ccc(cc1)C2C[CH]C=CC2
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
- 1
- 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
- 17.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.712 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.654
- 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 · 49824562