Structure of molecule 40898

Molecule card · MolClass #40898

24799623

24799623: 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
24799623Mitochondrial Fusion · compound_name
MolClass ID
40898
InChIKey
XDNZVKJKXZYAJB-UHFFFAOYSA-N
Canonical SMILES
O=C(CCc2nnc(CCc1ccccc1)o2)N4CCCC4(c3nccs3)
Standard InChI
InChI=1S/C20H22N4O2S/c25-19(24-13-4-7-16(24)20-21-12-14-27-20)11-10-18-23-22-17(26-18)9-8-15-5-2-1-3-6-15/h1-3,5-6,12,14,16H,4,7-11,13H2
Stored Murcko scaffold
n1nc(oc1CC[CH]N2CCCC2c3nccs3)CCc4ccccc4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
100.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
382.481 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.935
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 · 24799623