Structure of molecule 46788

Molecule card · MolClass #46788

846123

846123: 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
846123Mitochondrial Fusion · compound_name
MolClass ID
46788
InChIKey
XKXQHJBEGFFYAJ-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)C(C)n2cc(nn2)C(=O)NCCN3CCN(C)CC3
Standard InChI
InChI=1S/C19H28N6O/c1-15-4-6-17(7-5-15)16(2)25-14-18(21-22-25)19(26)20-8-9-24-12-10-23(3)11-13-24/h4-7,14,16H,8-13H2,1-3H3,(H,20,26)
Stored Murcko scaffold
n1nn(cc1[CH]NCCN2CCNCC2)Cc3ccccc3

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
6
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
66.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.466 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.547
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 · 846123