Molecule card · MolClass #26462
858600
858600: 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
- 858600Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26462
- InChIKey
- QEECNHRKBOSUAD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)OC(=O)CCNc1nnc(O)nc1(O)
- Standard InChI
- InChI=1S/C9H14N4O4/c1-5(2)17-6(14)3-4-10-7-8(15)11-9(16)13-12-7/h5H,3-4H2,1-2H3,(H,10,12)(H2,11,13,15,16)
- Stored Murcko scaffold
- n1nccnc1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 242.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.519
- 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 · 858600