Structure of molecule 46786

Molecule card · MolClass #46786

24799972

24799972: 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
24799972Mitochondrial Fusion · compound_name
MolClass ID
46786
InChIKey
LOJSURQQIVTLNL-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(o1)c3nc(CN(Cc2c(C)nn(C)c2(C))C(C)C)c(C)o3
Standard InChI
InChI=1S/C20H28N4O2/c1-12(2)24(10-17-14(4)22-23(7)15(17)5)11-18-16(6)26-20(21-18)19-9-8-13(3)25-19/h8-9,12H,10-11H2,1-7H3
Stored Murcko scaffold
n1cc(c[nH]1)CNCc2nc(oc2)-c3occc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
60.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.463 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.592
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 · 24799972