Structure of molecule 51274

Molecule card · MolClass #51274

17387631

17387631: 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
17387631Mitochondrial Fusion · compound_name
MolClass ID
51274
InChIKey
FPKOOTRNDWTUTF-MDZDMXLPSA-N
Canonical SMILES
CCOC(=O)c2c(C)c(C(=O)OCC)sc2(NC(=O)C=Cc1cnn(CC)c1(C))
Standard InChI
InChI=1S/C20H25N3O5S/c1-6-23-13(5)14(11-21-23)9-10-15(24)22-18-16(19(25)27-7-2)12(4)17(29-18)20(26)28-8-3/h9-11H,6-8H2,1-5H3,(H,22,24)/b10-9+
Stored Murcko scaffold
n1cc(C=C[CH]Nc2sccc2)c[nH]1

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
127.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
419.496 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.717
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 · 17387631