Structure of molecule 49361

Molecule card · MolClass #49361

24808475

24808475: 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
24808475Mitochondrial Fusion · compound_name
MolClass ID
49361
InChIKey
OBJILAFKLPTBRK-UHFFFAOYSA-N
Canonical SMILES
CCN4c1c5ccsc5(ccc1SC4(=Cc3ccc2cc(C)ccc2[n+]3(C)))
Standard InChI
InChI=1S/C23H21N2S2/c1-4-25-22(27-21-10-9-20-18(23(21)25)11-12-26-20)14-17-7-6-16-13-15(2)5-8-19(16)24(17)3/h5-14H,4H2,1-3H3/q+1
Stored Murcko scaffold
s1ccc2c1ccc3SC(=Cc4ccc5ccccc5[nH+]4)Nc32

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
60.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.559 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.152
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 · 24808475