Structure of molecule 46231

Molecule card · MolClass #46231

24825751

24825751: 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
24825751Mitochondrial Fusion · compound_name
MolClass ID
46231
InChIKey
KOKZVDDXZIBPED-LVZFUZTISA-N
Canonical SMILES
CCC(C)N(C(=O)COC(=O)C1C(=C(C)N=C(C)C1(=C(O)OC))C(=O)OC)C2CCS(=O)(=O)C2
Standard InChI
InChI=1S/C22H32N2O9S/c1-7-12(2)24(15-8-9-34(29,30)11-15)16(25)10-33-22(28)19-17(20(26)31-5)13(3)23-14(4)18(19)21(27)32-6/h12,15,19,26H,7-11H2,1-6H3/b20-17+
Stored Murcko scaffold
N=1C=CC([CH]OC[CH][N]C2CSCC2)[CH]C1

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
11
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
157.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
500.564 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.814
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 · 24825751