Molecule card · MolClass #27890
26660484
26660484: 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
- 26660484Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27890
- InChIKey
- XJTHUADKAWGEKM-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCN2C(=O)NC=1CCCC=1C2(=O)
- Standard InChI
- InChI=1S/C13H20N2O2/c1-2-3-4-5-9-15-12(16)10-7-6-8-11(10)14-13(15)17/h2-9H2,1H3,(H,14,17)
- Stored Murcko scaffold
- [N]1[CH]NC2=C([CH]1)CCC2
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.
- 3717798#36086
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.311 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.98
- 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 · 26660484