Structure of molecule 47689

Molecule card · MolClass #47689

17514654

17514654: 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
17514654Mitochondrial Fusion · compound_name
MolClass ID
47689
InChIKey
KPBUQHRAMUNKBA-UHFFFAOYSA-N
Canonical SMILES
O=C(NCCCn1ccnc1)C(=O)NCC2OCCCN2S(=O)(=O)c3ccc(cc3)Cl
Standard InChI
InChI=1S/C19H24ClN5O5S/c20-15-3-5-16(6-4-15)31(28,29)25-10-2-12-30-17(25)13-23-19(27)18(26)22-7-1-9-24-11-8-21-14-24/h3-6,8,11,14,17H,1-2,7,9-10,12-13H2,(H,22,26)(H,23,27)
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
469.944 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.96
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 · 17514654