Structure of molecule 48851

Molecule card · MolClass #48851

7968792

7968792: 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
7968792Mitochondrial Fusion · compound_name
MolClass ID
48851
InChIKey
LBLLSIQJPLUJIT-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)N1CCC(CC1)c2cc(O)n3ncc(C(=O)OC)c3(n2)
Standard InChI
InChI=1S/C16H20N4O5/c1-3-25-16(23)19-6-4-10(5-7-19)12-8-13(21)20-14(18-12)11(9-17-20)15(22)24-2/h8-10,21H,3-7H2,1-2H3
Stored Murcko scaffold
n1ccc2nc(ccn12)C3CC[N]CC3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
106.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
348.354 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.472
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 · 7968792