Structure of molecule 28713

Molecule card · MolClass #28713

856546

856546: 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
856546Antifungal Pump Inhibitors · compound_name
856546Mitochondrial Fusion · compound_name
MolClass ID
28713
InChIKey
SWQQENYASJFRGD-UHFFFAOYSA-N
Canonical SMILES
O=C2C(F)=CN(C(=O)N2(Cc1ccccc1Cl))C3CCCO3
Standard InChI
InChI=1S/C15H14ClFN2O3/c16-11-5-2-1-4-10(11)8-19-14(20)12(17)9-18(15(19)21)13-6-3-7-22-13/h1-2,4-5,9,13H,3,6-8H2
Stored Murcko scaffold
O1CCCC1N2C=C[CH]N([CH]2)Cc3ccccc3

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
5
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
49.85 Ų
CDK 2.12 · 2026-08-19
Molecular weight
324.735 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.347
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 · 856546

  • Mitochondrial Fusion

    Dataset #19 · 856546