Structure of molecule 43123

Molecule card · MolClass #43123

17406745

17406745: 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
17406745Mitochondrial Fusion · compound_name
MolClass ID
43123
InChIKey
DQWMZYWUGZURRR-UHFFFAOYSA-N
Canonical SMILES
Cc5c(CCOC(=O)CC23(CC1CC(CC(C1)C2)C3))sc[n+]5(Cc4ccccc4)
Standard InChI
InChI=1S/C25H32NO2S/c1-18-23(29-17-26(18)16-19-5-3-2-4-6-19)7-8-28-24(27)15-25-12-20-9-21(13-25)11-22(10-20)14-25/h2-6,17,20-22H,7-16H2,1H3/q+1
Stored Murcko scaffold
O([CH]CC12CC3CC(CC(C3)C1)C2)CCc4sc[n+](c4)Cc5ccccc5

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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
58.42 Ų
CDK 2.12 · 2026-08-19
Molecular weight
410.594 g/mol
CDK 2.12 · 2026-08-19
XLogP
7.333
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 · 17406745