Structure of molecule 47037

Molecule card · MolClass #47037

24785213

24785213: 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
24785213Mitochondrial Fusion · compound_name
MolClass ID
47037
InChIKey
DCAKBHFKBVUUKW-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(c(C)c1)C(=O)C2CCCN(C2)C3CSCCSC3
Standard InChI
InChI=1S/C19H27NO2S2/c1-14-10-17(22-2)5-6-18(14)19(21)15-4-3-7-20(11-15)16-12-23-8-9-24-13-16/h5-6,10,15-16H,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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
80.14 Ų
CDK 2.12 · 2026-08-19
Molecular weight
365.556 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.079
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 · 24785213