Molecule card · MolClass #29558
857417
857417: 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
- 857417Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29558
- InChIKey
- SQQOKMXKQMFOGJ-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC)CCOc1cc3c(nn1)Oc2ccccc2N3(C)
- Standard InChI
- InChI=1S/C17H22N4O2/c1-4-21(5-2)10-11-22-16-12-14-17(19-18-16)23-15-9-7-6-8-13(15)20(14)3/h6-9,12H,4-5,10-11H2,1-3H3
- Stored Murcko scaffold
- n1nc2Oc3ccccc3Nc2cc1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 314.383 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.364
- 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 · 857417