Structure of molecule 28489

Molecule card · MolClass #28489

14722080

14722080: 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
14722080Antifungal Pump Inhibitors · compound_name
14722080Mitochondrial Fusion · compound_name
MolClass ID
28489
InChIKey
UOCOYYDXZHMCSZ-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c2oc1ccc(cc1c2n3cccc3)Cl
Standard InChI
InChI=1S/C14H10ClNO3/c1-18-14(17)13-12(16-6-2-3-7-16)10-8-9(15)4-5-11(10)19-13/h2-8H,1H3
Stored Murcko scaffold
o1cc(c2ccccc12)-n3cccc3

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
44.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
275.688 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.628
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 · 14722080

  • Mitochondrial Fusion

    Dataset #19 · 14722080