Molecule card · MolClass #30543
848644
848644: 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
- 848644Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30543
- InChIKey
- RFOQPGZBMDFBEQ-UHFFFAOYSA-N
- Canonical SMILES
- CN5C(=O)c4c(nc(N1CCNCC1)n4(Cc3cccc2ccccc23))N(C)C5(=O)
- Standard InChI
- InChI=1S/C22H24N6O2/c1-25-19-18(20(29)26(2)22(25)30)28(21(24-19)27-12-10-23-11-13-27)14-16-8-5-7-15-6-3-4-9-17(15)16/h3-9,23H,10-14H2,1-2H3
- Stored Murcko scaffold
- n1cnc2nc(n(c2c1)Cc3cccc4ccccc43)N5CCNCC5
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
- 7
- 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
- 73.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 404.466 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.048
- 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 · 848644