Molecule card · MolClass #25875
24805561
24805561: 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
- 24805561Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25875
- InChIKey
- XGJAJNTUOGFKSS-UHFFFAOYSA-N
- Canonical SMILES
- CCC=2c3cccn3(CC[N+]=2(CC(=O)c1ccc(C)cc1))
- Standard InChI
- InChI=1S/C18H21N2O/c1-3-16-17-5-4-10-19(17)11-12-20(16)13-18(21)15-8-6-14(2)7-9-15/h4-10H,3,11-13H2,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[CH]C[N+]2=Cc3cccn3CC2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 281.373 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.831
- 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 · 24805561