Molecule card · MolClass #26843
85147147
85147147: 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
- 85147147Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26843
- InChIKey
- KCQMZHQKVTWNMC-ZPFDUUQYSA-N
- Canonical SMILES
- CC(OC(=O)n1ccnc1)C3OC2(C)(CCCC3(O2))
- Standard InChI
- InChI=1S/C13H18N2O4/c1-9(17-12(16)15-7-6-14-8-15)11-10-4-3-5-13(2,18-10)19-11/h6-11H,3-5H2,1-2H3/t9-,10-,11-,13-/m0/s1
- Stored Murcko scaffold
- n1ccn(c1)[CH]OCC2OC3OC2CCC3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.294 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.903
- 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 · 85147147