Structure of molecule 43204

Molecule card · MolClass #43204

14720838

14720838: 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
14720838Mitochondrial Fusion · compound_name
MolClass ID
43204
InChIKey
PDPVGDTWQNZKME-UHFFFAOYSA-N
Canonical SMILES
CCCC(=O)N2c1ccccc1C(C(C2(C)(C))=S)=C3SC(C(=O)OC)=C(C(=O)OC)S3
Standard InChI
InChI=1S/C22H23NO5S3/c1-6-9-14(24)23-13-11-8-7-10-12(13)15(18(29)22(23,2)3)21-30-16(19(25)27-4)17(31-21)20(26)28-5/h7-8,10-11H,6,9H2,1-5H3
Stored Murcko scaffold
[N]1c2ccccc2C([CH]C1)=C3SC=CS3

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
155.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
477.621 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.093
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 · 14720838