Molecule card · MolClass #30880
26671017
26671017: 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
- 26671017Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30880
- InChIKey
- GZAVLEXURAJULI-UHFFFAOYSA-N
- Canonical SMILES
- NC(=O)C2(CCC(=O)N2(c1ccccc1))(c3ccccc3)
- Standard InChI
- InChI=1S/C17H16N2O2/c18-16(21)17(13-7-3-1-4-8-13)12-11-15(20)19(17)14-9-5-2-6-10-14/h1-10H,11-12H2,(H2,18,21)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]CCC2c3ccccc3
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.
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 280.322 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.716
- 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 · 26671017