Molecule card · MolClass #25681
847416
847416: 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
- 847416Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25681
- InChIKey
- ZRCDJBULSSJIKK-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)Cn1c[n+](N)cn1
- Standard InChI
- InChI=1S/C8H15N4O/c1-8(2,3)7(13)4-12-6-11(9)5-10-12/h5-6H,4,9H2,1-3H3/q+1
- Stored Murcko scaffold
- n1c[nH+]c[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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.79 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 183.231 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.683
- 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 · 847416