Molecule card · MolClass #30568
49649304
49649304: 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
- 49649304Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30568
- InChIKey
- YVLTURSEQVFKGQ-UHFFFAOYSA-N
- Canonical SMILES
- Fc3cccc(c3(Cn2ncc1ccccc12))Cl
- Standard InChI
- InChI=1S/C14H10ClFN2/c15-12-5-3-6-13(16)11(12)9-18-14-7-2-1-4-10(14)8-17-18/h1-8H,9H2
- Stored Murcko scaffold
- n1cc2ccccc2n1Cc3ccccc3
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.
- LOPAC 01008#652
- Benzydamine hydrochloride#1527
- 1090074#18298
- 103746882#25147
- Cl.CN(C)CCCOc1nn(Cc2ccccc2)c2ccccc12#155261
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 260.694 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.446
- 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 · 49649304