Structure of molecule 47681

Molecule card · MolClass #47681

24781065

24781065: 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
24781065Mitochondrial Fusion · compound_name
MolClass ID
47681
InChIKey
OOCRHFJAWVGNSW-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C(=O)NN2CC(=O)C(=C2(N))c3nc(cs3)c4cccc(c4)[N+](=O)[O-]
Standard InChI
InChI=1S/C21H17N5O4S/c1-12-5-7-13(8-6-12)20(28)24-25-10-17(27)18(19(25)22)21-23-16(11-31-21)14-3-2-4-15(9-14)26(29)30/h2-9,11H,10,22H2,1H3,(H,24,28)
Stored Murcko scaffold
n1c(scc1-c2ccccc2)C3=CN(N[CH]c4ccccc4)C[CH]3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
159.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
435.458 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.317
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 · 24781065