Structure of molecule 39283

Molecule card · MolClass #39283

16953785

16953785: 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
16953785Mitochondrial Fusion · compound_name
MolClass ID
39283
InChIKey
QQPKHBKGAXOYGB-UHFFFAOYSA-N
Canonical SMILES
CCCCCn2c(N)c(c1C(=NN(CC)C(=O)c12)[N+](=O)[O-])c4nc3ccccc3s4
Standard InChI
InChI=1S/C20H22N6O3S/c1-3-5-8-11-24-16-14(18(26(28)29)23-25(4-2)20(16)27)15(17(24)21)19-22-12-9-6-7-10-13(12)30-19/h6-7,9-10H,3-5,8,11,21H2,1-2H3
Stored Murcko scaffold
n1ncc2c(c1)[nH]cc2-c3nc4ccccc4s3

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
147.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
426.494 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.842
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 · 16953785