Structure of molecule 28223

Molecule card · MolClass #28223

22413216

22413216: 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
22413216Antifungal Pump Inhibitors · compound_name
22413216Mitochondrial Fusion · compound_name
MolClass ID
28223
InChIKey
RAVRHPCEEPYXMV-LDWIPMOCSA-N
Canonical SMILES
CC1(Cc2oncc2(CC1(C(=O)O)))(C(=O)O)
Standard InChI
InChI=1S/C10H11NO5/c1-10(9(14)15)3-7-5(4-11-16-7)2-6(10)8(12)13/h4,6H,2-3H2,1H3,(H,12,13)(H,14,15)/t6-,10+/m1/s1
Stored Murcko scaffold
n1oc2c(c1)CCCC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
100.63 Ų
CDK 2.12 · 2026-08-19
Molecular weight
225.198 g/mol
CDK 2.12 · 2026-08-19
XLogP
-0.092
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 · 22413216

  • Mitochondrial Fusion

    Dataset #19 · 22413216