Structure of molecule 44977

Molecule card · MolClass #44977

17515822

17515822: 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
17515822Mitochondrial Fusion · compound_name
MolClass ID
44977
InChIKey
ISBFJAZTRFHCPT-UHFFFAOYSA-N
Canonical SMILES
CCSC3=NN=C(C)C(=O)N3(COC(=O)c1ccc(cc1)S(=O)(=O)N2CCCC2)
Standard InChI
InChI=1S/C18H22N4O5S2/c1-3-28-18-20-19-13(2)16(23)22(18)12-27-17(24)14-6-8-15(9-7-14)29(25,26)21-10-4-5-11-21/h6-9H,3-5,10-12H2,1-2H3
Stored Murcko scaffold
N=1N=CN([CH]C1)CO[CH]c2ccc(SN3CCCC3)cc2

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
9
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
142.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
438.524 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.029
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 · 17515822