Molecule card · MolClass #25695
24785335
24785335: 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
- 24785335Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 25695
- InChIKey
- OZDNZPTZHZKZTD-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)Nc1c(nn(C)[n+]1([O-]))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C6H11N5O3/c1-4(2)7-5-6(11(13)14)8-9(3)10(5)12/h4,7H,1-3H3
- Stored Murcko scaffold
- n1cc[nH+][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
- 2
- 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
- 99.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 201.183 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.422
- 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 · 24785335