Structure of molecule 28111

Molecule card · MolClass #28111

14735729

14735729: 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
14735729Antifungal Pump Inhibitors · compound_name
14735729Mitochondrial Fusion · compound_name
MolClass ID
28111
InChIKey
UUBCVVUIZRGQQU-VOTSOKGWSA-N
Canonical SMILES
N#CCN1CCCC1(=C[N+](=O)[O-])
Standard InChI
InChI=1S/C7H9N3O2/c8-3-5-9-4-1-2-7(9)6-10(11)12/h6H,1-2,4-5H2/b7-6+
Stored Murcko scaffold
[CH]1NCCC1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
70.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
167.166 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.595
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 · 14735729

  • Mitochondrial Fusion

    Dataset #19 · 14735729