Structure of molecule 51579

Molecule card · MolClass #51579

14735954

14735954: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
14735954Mitochondrial Fusion · compound_name
MolClass ID
51579
InChIKey
JKFJOGRDVPVUMJ-UHFFFAOYSA-N
Canonical SMILES
CC(Oc1ccc(cc1Cl)Cl)c2nc(no2)c3ccc(cc3)NC(=O)c4ccco4
Standard InChI
InChI=1S/C21H15Cl2N3O4/c1-12(29-17-9-6-14(22)11-16(17)23)21-25-19(26-30-21)13-4-7-15(8-5-13)24-20(27)18-3-2-10-28-18/h2-12H,1H3,(H,24,27)
Stored Murcko scaffold
n1oc(nc1-c2ccc(cc2)N[CH]c3occc3)COc4ccccc4

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
90.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
444.268 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.227
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.

  • Mitochondrial Fusion

    Dataset #19 · 14735954