Molecule card · MolClass #33228
49824545
49824545: 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
- 49824545Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33228
- InChIKey
- LVCDSXHUQHXVNZ-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(ccc1(F))C#Cc4c2ccccc2n(C)c4(c3ccccc3)
- Standard InChI
- InChI=1S/C24H18FN/c1-17-16-18(13-15-22(17)25)12-14-21-20-10-6-7-11-23(20)26(2)24(21)19-8-4-3-5-9-19/h3-11,13,15-16H,1-2H3
- Stored Murcko scaffold
- C(#Cc1c2ccccc2[nH]c1-c3ccccc3)c4ccccc4
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
- 0
- 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
- 4.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 7.337
- 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 · 49824545