Molecule card · MolClass #33699
49647764
49647764: 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
- 49647764Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33699
- InChIKey
- UPSHNCKTSIXXLO-UHFFFAOYSA-N
- Canonical SMILES
- CCC(C)Nc2nc(N)c(c(NCc1ccccc1)n2)[N+](=O)[O-]
- Standard InChI
- InChI=1S/C15H20N6O2/c1-3-10(2)18-15-19-13(16)12(21(22)23)14(20-15)17-9-11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3,(H4,16,17,18,19,20)
- Stored Murcko scaffold
- n1cnc(cc1)NCc2ccccc2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 119 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 316.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.947
- 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 · 49647764