Molecule card · MolClass #26855
24789964
24789964: 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
- 24789964Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26855
- InChIKey
- SHERPGGHJQVOJJ-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)[N+]=4CC(O)(c2ccc(C)cc2)N3CCCCC3=4
- Standard InChI
- InChI=1S/C21H25N2O2/c1-16-6-8-17(9-7-16)21(24)15-22(20-5-3-4-14-23(20)21)18-10-12-19(25-2)13-11-18/h6-13,24H,3-5,14-15H2,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[N+]2=C3N(CCCC3)C(c4ccccc4)C2
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
- 2
- 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
- 35.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 337.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.677
- 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 · 24789964