Structure of molecule 32341

Molecule card · MolClass #32341

858385

858385: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
858385Antifungal Pump Inhibitors · compound_name
858385Mitochondrial Fusion · compound_name
MolClass ID
32341
InChIKey
VAXDKXBRJKIMBJ-LCYFTJDESA-N
Canonical SMILES
CC(C)(C)C(=O)c1no[n+]([O-])c1C(=NO)C(C)(C)C
Standard InChI
InChI=1S/C12H19N3O4/c1-11(2,3)9(13-17)8-7(14-19-15(8)18)10(16)12(4,5)6/h17H,1-6H3/b13-9-
Stored Murcko scaffold
n1o[nH+]cc1

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
102.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
269.297 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.433
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 · 858385

  • Mitochondrial Fusion

    Dataset #19 · 858385