Molecule card · MolClass #34764
26660964
26660964: 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
- 26660964Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34764
- InChIKey
- FPVBAVVATBTESR-ZMOGYAJESA-N
- Canonical SMILES
- COc4ccccc4(NC(=O)c1c(cnn1(C))N=Cc3c(O)ccc2ccccc23)
- Standard InChI
- InChI=1S/C23H20N4O3/c1-27-22(23(29)26-18-9-5-6-10-21(18)30-2)19(14-25-27)24-13-17-16-8-4-3-7-15(16)11-12-20(17)28/h3-14,28H,1-2H3,(H,26,29)/b24-13+
- Stored Murcko scaffold
- n1cc(N=Cc2cccc3ccccc23)c([CH]Nc4ccccc4)[nH]1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 88.74 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.431 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.035
- 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 · 26660964