Molecule card · MolClass #28067
26728286
26728286: 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
- 26728286Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28067
- InChIKey
- GKVDMQKSEFKMGT-UHFFFAOYSA-N
- Canonical SMILES
- CC3CN(CCn2cnc1c(N)ncnc12)CC(C)O3
- Standard InChI
- InChI=1S/C13H20N6O/c1-9-5-18(6-10(2)20-9)3-4-19-8-17-11-12(14)15-7-16-13(11)19/h7-10H,3-6H2,1-2H3,(H2,14,15,16)
- Stored Murcko scaffold
- n1cnc2c(ncn2CCN3CCOCC3)c1
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.09 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 276.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.34
- 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 · 26728286