Molecule card · MolClass #25513
56422384
56422384: 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
- 56422384Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25513
- InChIKey
- QCHFTSOMWOSFHM-WPRPVWTQSA-O
- Canonical SMILES
- CCC1C(COC1(=O))CC2=CN=C[N+]2(C)
- Standard InChI
- InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/p+1/t8-,10-/m0/s1
- Stored Murcko scaffold
- N=1C=C(CC2CO[CH]C2)[NH2+]C1
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.265 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.196
- 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 · 56422384