Structure of molecule 48719

Molecule card · MolClass #48719

24784599

24784599: 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
24784599Mitochondrial Fusion · compound_name
MolClass ID
48719
InChIKey
OZXBLABFZFSYBQ-UHFFFAOYSA-N
Canonical SMILES
COc3ccc(C(=O)C1CCCN(C1)C2CSCCSC2)c(c3)OC
Standard InChI
InChI=1S/C19H27NO3S2/c1-22-16-5-6-17(18(10-16)23-2)19(21)14-4-3-7-20(11-14)15-12-24-8-9-25-13-15/h5-6,10,14-15H,3-4,7-9,11-13H2,1-2H3
Stored Murcko scaffold
S1CCSCC(N2CCCC([CH]c3ccccc3)C2)C1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
89.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
381.555 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.557
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 · 24784599