Structure of molecule 45949

Molecule card · MolClass #45949

24805840

24805840: 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
24805840Mitochondrial Fusion · compound_name
MolClass ID
45949
InChIKey
YBZXYZDBBRNVPS-UHFFFAOYSA-N
Canonical SMILES
CCn2ncc(c2(C(=O)NC1CCCCC1))[N+](=O)[O-]
Standard InChI
InChI=1S/C12H18N4O3/c1-2-15-11(10(8-13-15)16(18)19)12(17)14-9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,14,17)
Stored Murcko scaffold
n1ccc([CH]NC2CCCCC2)[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
3
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
90.06 Ų
CDK 2.12 · 2026-08-19
Molecular weight
266.297 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.483
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 · 24805840