24786082

Structure and identifiers

Imported compound names

24786082Mitochondrial Fusion · compound_name

MolClass ID

49735

InChIKey

NZIHRACITJCKQT-LCYFTJDESA-N

Canonical SMILES

C=CCN2C(=O)C(=Cc1ccc(OC(C)=O)c(OCC)c1[N+](=O)[O-])SC2=S

Standard InChI

InChI=1S/C17H16N2O6S2/c1-4-8-18-16(21)13(27-17(18)26)9-11-6-7-12(25-10(3)20)15(24-5-2)14(11)19(22)23/h4,6-7,9H,1,5,8H2,2-3H3/b13-9-

Stored Murcko scaffold

[N]1[CH]SC([CH]1)=Cc2ccccc2

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.

• 1913256#11275
• 1913258#11277
• 1913474#12568
• 1922374#13611
• 1922484#13626
• 1922569#13643
• 1941678#18073
• 17517386#43199
• 17517384#47349
• CCCC(N1C(=S)SC(=Cc2ccc(Cl)cc2Cl)C1=O)C(O)=O#152352
• [O-][N+](=O)c1cc(Br)c(O)c(C=C2SC(=S)N(CC)C2=O)c1#153313
• CCOc1cc(ccc1O)C=C1SC(=S)N(CCCC(O)=O)C1=O#153327
• COc1ccc(OC)c(c1)C=C1SC(=S)N(CC(O)=O)C1=O#153340
• CC(C)C(N1C(=S)SC(=Cc2c(Cl)cccc2Cl)C1=O)C(O)=O#153472
• CCN1C(=S)SC(=Cc2cc(OC)c(O)c(OC)c2)C1=O#153512
• CCOc1cc(Br)c(Br)c(C=C2SC(=S)N(CC=C)C2=O)c1O#153546
• CCN(CC)c1ccc(C=C2SC(=S)N(C)C2=O)c(O)c1#153564

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors

3

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

156.37 Ų

CDK 2.12 · 2026-08-19

Molecular weight

408.452 g/mol

CDK 2.12 · 2026-08-19

XLogP

2.226

CDK 2.12 · 2026-08-19

Source datasets

Dataset registrations and identifiers stored in MolClass.

• Mitochondrial Fusion

  Dataset #19 · 24786082