Molecule card · MolClass #24549
6292-0836
6292-0836: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 6292-0836Compound aggregation · compound_name24783012Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 24549
- InChIKey
- ZYRXTFQJXOMBOD-UHFFFAOYSA-N
- Canonical SMILES
- CCCC[n+]1cc([N-])on1
- Standard InChI
- InChI=1S/C6H11N3O/c1-2-3-4-9-5-6(7)10-8-9/h5,7H,2-4H2,1H3
- Stored Murcko scaffold
- n1occ[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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 141.171 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.833
- 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.
Compound aggregation
Dataset #16 · 6292-0836
Antifungal Pump Inhibitors
Dataset #18 · 24783012