Molecule card · MolClass #34598
24827750
24827750: 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
- 24827750Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34598
- InChIKey
- KRPBHPUNSXWOFA-UHFFFAOYSA-N
- Canonical SMILES
- CCN5C(=CC=Cc2oc1ccc(cc1[n+]2(CC))c3ccccc3)Oc4ccc(cc45)c6ccccc6
- Standard InChI
- InChI=1S/C33H29N2O2/c1-3-34-28-22-26(24-12-7-5-8-13-24)18-20-30(28)36-32(34)16-11-17-33-35(4-2)29-23-27(19-21-31(29)37-33)25-14-9-6-10-15-25/h5-23H,3-4H2,1-2H3/q+1
- Stored Murcko scaffold
- O1C(=CC=Cc2oc3ccc(cc3[nH+]2)-c4ccccc4)Nc5cc(ccc15)-c6ccccc6
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.49 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 485.597 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 9.606
- 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 · 24827750