Structure of molecule 43026

Molecule card · MolClass #43026

24782505

24782505: 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
24782505Mitochondrial Fusion · compound_name
MolClass ID
43026
InChIKey
XGXAHLRAQBVPKY-UHFFFAOYSA-N
Canonical SMILES
CC(=O)NC1(CCCC1)c3nnnn3(CCOC(=O)Nc2ccc(cc2)Cl)
Standard InChI
InChI=1S/C17H21ClN6O3/c1-12(25)20-17(8-2-3-9-17)15-21-22-23-24(15)10-11-27-16(26)19-14-6-4-13(18)5-7-14/h4-7H,2-3,8-11H2,1H3,(H,19,26)(H,20,25)
Stored Murcko scaffold
n1nc(n(n1)CCO[CH]Nc2ccccc2)C3CCCC3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
9
CDK 2.12 · 2026-08-19
Topological polar surface area
111.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.841 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.489
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 · 24782505