Molecule card · MolClass #34298
49720331
49720331: 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
- 49720331Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34298
- InChIKey
- AKEATOCBOUCREK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c3cc(COc1ccc(cc1)n2cncn2)on3)N4CCCC4
- Standard InChI
- InChI=1S/C17H17N5O3/c23-17(21-7-1-2-8-21)16-9-15(25-20-16)10-24-14-5-3-13(4-6-14)22-12-18-11-19-22/h3-6,9,11-12H,1-2,7-8,10H2
- Stored Murcko scaffold
- n1cnn(c1)-c2ccc(OCc3onc(c3)[CH]N4CCCC4)cc2
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
- 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
- 86.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.349 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.634
- 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 · 49720331