Structure of molecule 35600

Molecule card · MolClass #35600

14721089

14721089: 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
14721089Mitochondrial Fusion · compound_name
MolClass ID
35600
InChIKey
YLQSHXHWFBZPBD-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(C(c1ccccc1)=[N+]([O-])C2(CCCCC2(=O))N3(O))
Standard InChI
InChI=1S/C16H20N2O3/c1-15(2)14(12-8-4-3-5-9-12)17(20)16(18(15)21)11-7-6-10-13(16)19/h3-5,8-9,21H,6-7,10-11H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)C2=[NH+]C3([CH]CCCC3)NC2

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
66.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
288.342 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.836
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 · 14721089