Molecule card · MolClass #30999
26728385
26728385: 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
- 26728385Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30999
- InChIKey
- FXZFSCKMFVVVIA-FOIFJWKZSA-N
- Canonical SMILES
- CC(C#Cc2c(nnn2(Cc1ccccc1))C(C)Oc3ccccc3)Oc4ccccc4
- Standard InChI
- InChI=1S/C27H25N3O2/c1-21(31-24-14-8-4-9-15-24)18-19-26-27(22(2)32-25-16-10-5-11-17-25)28-29-30(26)20-23-12-6-3-7-13-23/h3-17,21-22H,20H2,1-2H3/t21?,22-/m1/s1
- Stored Murcko scaffold
- C(#CCOc1ccccc1)c2c(nnn2Cc3ccccc3)COc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.507 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.658
- 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 · 26728385