Structure of molecule 36689

Molecule card · MolClass #36689

17412734

17412734: 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
17412734Mitochondrial Fusion · compound_name
MolClass ID
36689
InChIKey
GHNYZHCIEGHOSU-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc3c(c1)C4=C(C(C)(C)N3(C(=O)CSC2=NCCS2))SSC4=S
Standard InChI
InChI=1S/C18H18N2OS5/c1-10-4-5-12-11(8-10)14-15(25-26-16(14)22)18(2,3)20(12)13(21)9-24-17-19-6-7-23-17/h4-5,8H,6-7,9H2,1-3H3
Stored Murcko scaffold
N1=C(SC[CH]N2c3ccccc3C=4[CH]SSC4C2)SCC1

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
165.96 Ų
CDK 2.12 · 2026-08-19
Molecular weight
438.679 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.001
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 · 17412734