Structure of molecule 51395

Molecule card · MolClass #51395

14746143

14746143: 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
14746143Mitochondrial Fusion · compound_name
MolClass ID
51395
InChIKey
RYISEVBTXVQDOD-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c4c1CCCc1sc4(NC(=O)c3c(C)onc3(c2ccccc2Cl))
Standard InChI
InChI=1S/C20H17ClN2O4S/c1-10-15(17(23-27-10)11-6-3-4-8-13(11)21)18(24)22-19-16(20(25)26-2)12-7-5-9-14(12)28-19/h3-4,6,8H,5,7,9H2,1-2H3,(H,22,24)
Stored Murcko scaffold
n1occ([CH]Nc2sc3c(c2)CCC3)c1-c4ccccc4

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
109.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
416.88 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.901
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 · 14746143