Molecule card · MolClass #32508
4251616
4251616: 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
- 4251616Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32508
- InChIKey
- REJUKMVQJLIIDK-UHFFFAOYSA-N
- Canonical SMILES
- CCOc1cc(ccc1(O))C4C(C(=O)c2ccc(C)cc2)=C(Nc3nnnn34)C(=O)OC
- Standard InChI
- InChI=1S/C22H21N5O5/c1-4-32-16-11-14(9-10-15(16)28)19-17(20(29)13-7-5-12(2)6-8-13)18(21(30)31-3)23-22-24-25-26-27(19)22/h5-11,19,28H,4H2,1-3H3,(H,23,24,26)
- Stored Murcko scaffold
- n1nc2NC=C([CH]c3ccccc3)C(c4ccccc4)n2n1
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 128.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 435.433 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.759
- 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 · 4251616