Molecule card · MolClass #34595
24828937
24828937: 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
- 24828937Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34595
- InChIKey
- GVXXZPUTQRNAIS-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(N)=C(C(=O)COC(=O)c1ccccn1)C(=O)N(C)C2(=O)
- Standard InChI
- InChI=1S/C14H14N4O5/c1-17-11(15)10(12(20)18(2)14(17)22)9(19)7-23-13(21)8-5-3-4-6-16-8/h3-6H,7,15H2,1-2H3
- Stored Murcko scaffold
- n1cncc(c1)[CH]CO[CH]c2ncccc2
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.
- 24830807#46936
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 122.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.285 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.435
- 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 · 24828937