Structure of molecule 50516

Molecule card · MolClass #50516

17510743

17510743: 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
17510743Mitochondrial Fusion · compound_name
MolClass ID
50516
InChIKey
NCERYNQVHFDRME-UHFFFAOYSA-N
Canonical SMILES
O=C(NN2C(=O)c3ccccc3(N=C2(C1CCCCC1)))c4ccc(c(c4)[N+](=O)[O-])Cl
Standard InChI
InChI=1S/C21H19ClN4O4/c22-16-11-10-14(12-18(16)26(29)30)20(27)24-25-19(13-6-2-1-3-7-13)23-17-9-5-4-8-15(17)21(25)28/h4-5,8-13H,1-3,6-7H2,(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
426.854 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.278
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 · 17510743