Structure of molecule 51409

Molecule card · MolClass #51409

14744314

14744314: 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
14744314Mitochondrial Fusion · compound_name
MolClass ID
51409
InChIKey
ICBSLLZHARYRNM-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)c1ccc(cc1)c3nnc(n3(C2CCCC2))S
Standard InChI
InChI=1S/C17H23N3S/c1-17(2,3)13-10-8-12(9-11-13)15-18-19-16(21)20(15)14-6-4-5-7-14/h8-11,14H,4-7H2,1-3H3,(H,19,21)
Stored Murcko scaffold
n1nc(-c2ccccc2)n(c1)C3CCCC3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
69.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
301.451 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.77
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 · 14744314