Molecule card · MolClass #26565
49641327
49641327: 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
- 49641327Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26565
- InChIKey
- CZZGTZUJBSXVLV-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(O)nc(n1)N2CCCNCC2
- Standard InChI
- InChI=1S/C10H16N4O/c1-8-7-9(15)13-10(12-8)14-5-2-3-11-4-6-14/h7,11H,2-6H2,1H3,(H,12,13,15)
- Stored Murcko scaffold
- n1cccnc1N2CCNCCC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 61.28 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.261 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.185
- 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 · 49641327