Molecule card · MolClass #27882
26727562
26727562: 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
- 26727562Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27882
- InChIKey
- KXMINABPHYYZAK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C(=O)NN)n1nnc(n1)N2CCOCC2
- Standard InChI
- InChI=1S/C8H15N7O2/c1-6(7(16)10-9)15-12-8(11-13-15)14-2-4-17-5-3-14/h6H,2-5,9H2,1H3,(H,10,16)
- Stored Murcko scaffold
- n1nc(n[nH]1)N2CCOCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 241.251 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.874
- 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 · 26727562