Molecule card · MolClass #30430
49677669
49677669: 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
- 49677669Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30430
- InChIKey
- UMYUKEZKJZJXJO-UHFFFAOYSA-N
- Canonical SMILES
- COCCNc1nc(c2cnn(C)c2(n1))N3CCCCC3
- Standard InChI
- InChI=1S/C14H22N6O/c1-19-12-11(10-16-19)13(20-7-4-3-5-8-20)18-14(17-12)15-6-9-21-2/h10H,3-9H2,1-2H3,(H,15,17,18)
- Stored Murcko scaffold
- n1cc2c(ncnc2N3CCCCC3)[nH]1
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.
- 49677485#30122
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 290.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.493
- 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 · 49677669