Structure of molecule 47362

Molecule card · MolClass #47362

863643

863643: 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
863643Mitochondrial Fusion · compound_name
MolClass ID
47362
InChIKey
LJNOUJWUPLFOIM-UHFFFAOYSA-N
Canonical SMILES
CCOCCCN1C(C)=Nc4c(C1(=O))c2nc5ccccc5(nc2n4(CCC3=CCCCC3))
Standard InChI
InChI=1S/C26H31N5O2/c1-3-33-17-9-15-30-18(2)27-24-22(26(30)32)23-25(29-21-13-8-7-12-20(21)28-23)31(24)16-14-19-10-5-4-6-11-19/h7-8,10,12-13H,3-6,9,11,14-17H2,1-2H3
Stored Murcko scaffold
n1cnc2c(c1)c3nc4ccccc4nc3n2CCC5=CCCCC5

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
72.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
445.558 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.726
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 · 863643