Molecule card · MolClass #32164
4249721
4249721: 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
- 4249721Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32164
- InChIKey
- JLJGEOUEWXFKKV-LKUDQCMESA-N
- Canonical SMILES
- CCC(CC)C(=O)N=C3c4cnn(c1ccccc1)c4(NC(=O)N3(c2ccccc2))
- Standard InChI
- InChI=1S/C23H23N5O2/c1-3-16(4-2)22(29)25-20-19-15-24-28(18-13-9-6-10-14-18)21(19)26-23(30)27(20)17-11-7-5-8-12-17/h5-16H,3-4H2,1-2H3,(H,26,30)/b25-20+
- Stored Murcko scaffold
- n1cc2[CH]N([CH]Nc2n1-c3ccccc3)c4ccccc4
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
- 6
- 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
- 79.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.462 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.02
- 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 · 4249721