Molecule card · MolClass #28083
26669327
26669327: 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
- 26669327Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28083
- InChIKey
- KACLEKGODJDZPY-UHFFFAOYSA-N
- Canonical SMILES
- C[N+]1(CCCCC1)CN3C(=O)C4C2C=CC(C2)C4(C3(=O))
- Standard InChI
- InChI=1S/C16H23N2O2/c1-18(7-3-2-4-8-18)10-17-15(19)13-11-5-6-12(9-11)14(13)16(17)20/h5-6,11-14H,2-4,7-10H2,1H3/q+1
- Stored Murcko scaffold
- C1=CC2CC1C3[CH]N([CH]C23)C[NH+]4CCCCC4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 275.367 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.802
- 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 · 26669327