Structure of molecule 45084

Molecule card · MolClass #45084

848979

848979: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
848979Mitochondrial Fusion · compound_name
MolClass ID
45084
InChIKey
UPQDLFOPXBYXMV-UHFFFAOYSA-N
Canonical SMILES
CCN3CCN(CCNC(=O)c1cn(nn1)C(C)c2ccccc2(F))CC3
Standard InChI
InChI=1S/C19H27FN6O/c1-3-24-10-12-25(13-11-24)9-8-21-19(27)18-14-26(23-22-18)15(2)16-6-4-5-7-17(16)20/h4-7,14-15H,3,8-13H2,1-2H3,(H,21,27)
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
8
CDK 2.12 · 2026-08-19
Topological polar surface area
66.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
374.456 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.694
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 · 848979