Molecule card · MolClass #26281
26670654
26670654: 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
- 26670654Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26281
- InChIKey
- ZEGYTRAGABKOSZ-DHZHZOJOSA-N
- Canonical SMILES
- COC1=CC(C=CC1(=O))=Cc3c(O)c(C#N)c2ccccn23
- Standard InChI
- InChI=1S/C17H12N2O3/c1-22-16-9-11(5-6-15(16)20)8-14-17(21)12(10-18)13-4-2-3-7-19(13)14/h2-9,21H,1H3/b11-8+
- Stored Murcko scaffold
- [CH]1C=CC(C=C1)=Cc2ccc3ccccn32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.73 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.289 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.621
- 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 · 26670654