Structure of molecule 28601

Molecule card · MolClass #28601

843116

843116: 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
843116Antifungal Pump Inhibitors · compound_name
843116Mitochondrial Fusion · compound_name
MolClass ID
28601
InChIKey
ZUFRGTAGBALZJA-UXINQVNVSA-N
Canonical SMILES
COC1(OC)(C(O)CCC(=NO)C1(=NO))
Standard InChI
InChI=1S/C8H14N2O5/c1-14-8(15-2)6(11)4-3-5(9-12)7(8)10-13/h6,11-13H,3-4H2,1-2H3/b9-5-,10-7+
Stored Murcko scaffold
[CH]1[CH]CCCC1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
103.87 Ų
CDK 2.12 · 2026-08-19
Molecular weight
218.207 g/mol
CDK 2.12 · 2026-08-19
XLogP
-1.153
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 · 843116

  • Mitochondrial Fusion

    Dataset #19 · 843116