Structure of molecule 46564

Molecule card · MolClass #46564

17514442

17514442: 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
17514442Mitochondrial Fusion · compound_name
MolClass ID
46564
InChIKey
LHISWDYZGPOHRB-UHFFFAOYSA-N
Canonical SMILES
O=C(NCCCn1ccnc1)C(=O)NCC2OCCCN2S(=O)(=O)c3ccccc3
Standard InChI
InChI=1S/C19H25N5O5S/c25-18(21-8-4-10-23-12-9-20-15-23)19(26)22-14-17-24(11-5-13-29-17)30(27,28)16-6-2-1-3-7-16/h1-3,6-7,9,12,15,17H,4-5,8,10-11,13-14H2,(H,21,25)(H,22,26)
Stored Murcko scaffold
n1ccn(c1)CCCN[CH][CH]NCC2OCCCN2Sc3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
131.01 Ų
CDK 2.12 · 2026-08-19
Molecular weight
435.499 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.338
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 17514442