Molecule card · MolClass #30726
49646867
49646867: 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
- 49646867Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30726
- InChIKey
- GNSURKTXPMLIOK-CXUHLZMHSA-N
- Canonical SMILES
- CCNc1nc(NCC)nc(n1)N(C)N=Cc2ccco2
- Standard InChI
- InChI=1S/C13H19N7O/c1-4-14-11-17-12(15-5-2)19-13(18-11)20(3)16-9-10-7-6-8-21-10/h6-9H,4-5H2,1-3H3,(H2,14,15,17,18,19)/b16-9+
- Stored Murcko scaffold
- n1cnc(nc1)NN=Cc2occc2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 91.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 289.337 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.645
- 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 · 49646867