Molecule card · MolClass #34315
49717073
49717073: 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
- 49717073Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34315
- InChIKey
- OJGQQMLCADLQCV-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C(=O)Nc1cc(F)ccc1(F))N2N=C(C)c3c(C)n(nc3(C2(=O)))c4ccc(C)cc4
- Standard InChI
- InChI=1S/C24H23F2N5O2/c1-5-20(23(32)27-19-12-16(25)8-11-18(19)26)31-24(33)22-21(14(3)28-31)15(4)30(29-22)17-9-6-13(2)7-10-17/h6-12,20H,5H2,1-4H3,(H,27,32)
- Stored Murcko scaffold
- N1=Cc2cn(nc2[CH]N1C[CH]Nc3ccccc3)-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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 451.469 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.911
- 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 · 49717073