Structure of molecule 28559

Molecule card · MolClass #28559

4252172

4252172: 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
4252172Antifungal Pump Inhibitors · compound_name
4252172Mitochondrial Fusion · compound_name
MolClass ID
28559
InChIKey
UMDZTGHCPRKPMV-UHFFFAOYSA-N
Canonical SMILES
Cc2cc(c1ccco1)n(CC(=O)O)n2
Standard InChI
InChI=1S/C10H10N2O3/c1-7-5-8(9-3-2-4-15-9)12(11-7)6-10(13)14/h2-5H,6H2,1H3,(H,13,14)
Stored Murcko scaffold
n1ccc([nH]1)-c2occc2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
68.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
206.198 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.813
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 · 4252172

  • Mitochondrial Fusion

    Dataset #19 · 4252172