Structure of molecule 40689

Molecule card · MolClass #40689

22413552

22413552: 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
22413552Mitochondrial Fusion · compound_name
MolClass ID
40689
InChIKey
ISUUPMPDFRKWSJ-LZYBPNLTSA-N
Canonical SMILES
Cc2nn(C)c(C)c2(C=NNC(=O)CCn1nc(C)c(c1(C))[N+](=O)[O-])
Standard InChI
InChI=1S/C15H21N7O3/c1-9-13(11(3)20(5)18-9)8-16-17-14(23)6-7-21-12(4)15(22(24)25)10(2)19-21/h8H,6-7H2,1-5H3,(H,17,23)/b16-8+
Stored Murcko scaffold
n1cc(C=NN[CH]CCn2nccc2)c[nH]1

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
120.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
347.373 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.038
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 · 22413552