Structure of molecule 43437

Molecule card · MolClass #43437

3716874

3716874: 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
3716874Mitochondrial Fusion · compound_name
MolClass ID
43437
InChIKey
XOOOKIQJHDINBQ-HEHNFIMWSA-N
Canonical SMILES
COCCCN=C(c1ccco1)N3C(N=C(c2ccco2)N(CCCOC)C3=S)=S
Standard InChI
InChI=1S/C20H24N4O4S2/c1-25-11-5-9-21-17(15-7-3-13-27-15)24-19(29)22-18(16-8-4-14-28-16)23(20(24)30)10-6-12-26-2/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3/b21-17+
Stored Murcko scaffold
[N]1[CH]N([CH]N=C1c2occc2)[CH]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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
140.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
448.562 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.302
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 · 3716874