Molecule card · MolClass #26554
26658911
26658911: 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
- 26658911Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26554
- InChIKey
- QSCGGSJEIOJUPT-UHFFFAOYSA-N
- Canonical SMILES
- CNC1(CCOC(C)(C)C1)c2nnnn2c3c(C)cccc3(C)
- Standard InChI
- InChI=1S/C17H25N5O/c1-12-7-6-8-13(2)14(12)22-15(19-20-21-22)17(18-5)9-10-23-16(3,4)11-17/h6-8,18H,9-11H2,1-5H3
- Stored Murcko scaffold
- n1nc(n(n1)-c2ccccc2)C3CCOCC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 315.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.733
- 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 · 26658911