Molecule card · MolClass #30891
26663128
26663128: 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
- 26663128Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30891
- InChIKey
- ZKHREHKKKDLFEU-UHFFFAOYSA-N
- Canonical SMILES
- N#CC2(CCC(=O)N2(Cc1ccccc1))(c3ccccc3)
- Standard InChI
- InChI=1S/C18H16N2O/c19-14-18(16-9-5-2-6-10-16)12-11-17(21)20(18)13-15-7-3-1-4-8-15/h1-10H,11-13H2
- Stored Murcko scaffold
- c1ccc(cc1)CN2[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 44.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.333 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.699
- 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 · 26663128