Structure of molecule 51175

Molecule card · MolClass #51175

17403461

17403461: 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
17403461Mitochondrial Fusion · compound_name
MolClass ID
51175
InChIKey
GIQLGOPORLZYBL-UHFFFAOYSA-N
Canonical SMILES
CCC(C)(C)NC(=O)C(c1ccc(C)cc1)N(Cc2cccs2)C(=O)c3ccc4OCCOc4(c3)
Standard InChI
InChI=1S/C28H32N2O4S/c1-5-28(3,4)29-26(31)25(20-10-8-19(2)9-11-20)30(18-22-7-6-16-35-22)27(32)21-12-13-23-24(17-21)34-15-14-33-23/h6-13,16-17,25H,5,14-15,18H2,1-4H3,(H,29,31)
Stored Murcko scaffold
O1c2ccc(cc2OCC1)[CH]N(Cc3sccc3)Cc4ccccc4

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
10
CDK 2.12 · 2026-08-19
Topological polar surface area
96.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
492.632 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.535
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 · 17403461