Molecule card · MolClass #30599
856140
856140: 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
- 856140Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30599
- InChIKey
- JNYANWIWCCDZOZ-UHFFFAOYSA-N
- Canonical SMILES
- OCCNC1=NCCN1
- Standard InChI
- InChI=1S/C5H11N3O/c9-4-3-8-5-6-1-2-7-5/h9H,1-4H2,(H2,6,7,8)
- Stored Murcko scaffold
- N1=CNCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 56.65 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 129.161 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.837
- 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 · 856140