Structure of molecule 43745

Molecule card · MolClass #43745

14733974

14733974: 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
14733974Mitochondrial Fusion · compound_name
MolClass ID
43745
InChIKey
PQXLOSGSOGOANM-UHFFFAOYSA-N
Canonical SMILES
COC(=O)C3=C(C(=O)OC)SC(=C2c1ccccc1N(C(=O)CC(C)C)C(C)(C)C2=S)S3
Standard InChI
InChI=1S/C23H25NO5S3/c1-12(2)11-15(25)24-14-10-8-7-9-13(14)16(19(30)23(24,3)4)22-31-17(20(26)28-5)18(32-22)21(27)29-6/h7-10,12H,11H2,1-6H3
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
491.647 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.601
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 · 14733974