Structure of molecule 45562

Molecule card · MolClass #45562

850433

850433: 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
850433Mitochondrial Fusion · compound_name
MolClass ID
45562
InChIKey
JGKBMNSFXVMQAF-UHFFFAOYSA-N
Canonical SMILES
N#CC4=C(N)OC=1CCCC(=O)C=1C24(CCC3(CC2)(OCCO3))
Standard InChI
InChI=1S/C17H20N2O4/c18-10-11-15(19)23-13-3-1-2-12(20)14(13)16(11)4-6-17(7-5-16)21-8-9-22-17/h1-9,19H2
Stored Murcko scaffold
O1C=CC2(C=3[CH]CCCC13)CCC4(OCCO4)CC2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
0
CDK 2.12 · 2026-08-19
Topological polar surface area
94.57 Ų
CDK 2.12 · 2026-08-19
Molecular weight
316.352 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.631
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 · 850433