Molecule card · MolClass #34912
22405279
22405279: 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
- 22405279Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34912
- InChIKey
- SHOJTIXYLTWTNM-UHFFFAOYSA-N
- Canonical SMILES
- CCc4cccc(C)c4(NC(=O)c1ccc(cc1)CN2CCc3ccccc3(C2))
- Standard InChI
- InChI=1S/C26H28N2O/c1-3-21-10-6-7-19(2)25(21)27-26(29)23-13-11-20(12-14-23)17-28-16-15-22-8-4-5-9-24(22)18-28/h4-14H,3,15-18H2,1-2H3,(H,27,29)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]c2ccc(cc2)CN3Cc4ccccc4CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 32.34 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.514 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.216
- 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 · 22405279