Structure of molecule 51439

Molecule card · MolClass #51439

14742906

14742906: 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
14742906Mitochondrial Fusion · compound_name
MolClass ID
51439
InChIKey
HQRVPSCUQVNLJX-UHFFFAOYSA-N
Canonical SMILES
CCCSc3nc(NCc1ccco1)c4c2CC(C)(CC)OCc2sc4(n3)
Standard InChI
InChI=1S/C20H25N3O2S2/c1-4-9-26-19-22-17(21-11-13-7-6-8-24-13)16-14-10-20(3,5-2)25-12-15(14)27-18(16)23-19/h6-8H,4-5,9-12H2,1-3H3,(H,21,22,23)
Stored Murcko scaffold
n1cnc(NCc2occc2)c3c1sc4c3CCOC4

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
113.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.564 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.486
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 14742906