Molecule card · MolClass #27820
24781152
24781152: 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
- 24781152Antifungal Pump Inhibitors · compound_name24781152Mitochondrial Fusion · compound_name
- MolClass ID
- 27820
- InChIKey
- VFDFGKWTXPZWKM-UHFFFAOYSA-N
- Canonical SMILES
- CC(O)Cn1nc(nc1(N))[N+](=O)[O-]
- Standard InChI
- InChI=1S/C5H9N5O3/c1-3(11)2-9-4(6)7-5(8-9)10(12)13/h3,11H,2H2,1H3,(H2,6,7,8)
- Stored Murcko scaffold
- n1cn[nH]c1
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 120.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 187.157 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.459
- 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 · 24781152
Mitochondrial Fusion
Dataset #19 · 24781152