Structure of molecule 44972

Molecule card · MolClass #44972

24784772

24784772: 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
24784772Mitochondrial Fusion · compound_name
MolClass ID
44972
InChIKey
LOQRUELIVAWFRH-UHFFFAOYSA-N
Canonical SMILES
CN(Cc2nc(Cc1cccc(c1)C(F)(F)F)no2)C3CC(C)(C)NC(C)(C)C3
Standard InChI
InChI=1S/C21H29F3N4O/c1-19(2)11-16(12-20(3,4)27-19)28(5)13-18-25-17(26-29-18)10-14-7-6-8-15(9-14)21(22,23)24/h6-9,16,27H,10-13H2,1-5H3
Stored Murcko scaffold
n1oc(nc1Cc2ccccc2)CNC3CCNCC3

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
54.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
410.477 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.563
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 · 24784772