Structure of molecule 50512

Molecule card · MolClass #50512

17510936

17510936: 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
17510936Mitochondrial Fusion · compound_name
MolClass ID
50512
InChIKey
WWSPBRQCRFZNHV-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(ccc1[N+](=O)[O-])C(=O)NN3C(=O)c4ccccc4(N=C3(C2CCCCC2))
Standard InChI
InChI=1S/C22H22N4O4/c1-14-13-16(11-12-19(14)26(29)30)21(27)24-25-20(15-7-3-2-4-8-15)23-18-10-6-5-9-17(18)22(25)28/h5-6,9-13,15H,2-4,7-8H2,1H3,(H,24,27)
Stored Murcko scaffold
N=1c2ccccc2[CH]N(N[CH]c3ccccc3)C1C4CCCCC4

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
104.91 Ų
CDK 2.12 · 2026-08-19
Molecular weight
406.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.882
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 · 17510936