Structure of molecule 49694

Molecule card · MolClass #49694

24786993

24786993: 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
24786993Mitochondrial Fusion · compound_name
MolClass ID
49694
InChIKey
BQQDBGNNCTVICJ-UHFFFAOYSA-N
Canonical SMILES
O=C(c1cnn2c(cc(nc12)c3ccccc3)C(F)F)N4CCc5ccccc5(C4)
Standard InChI
InChI=1S/C23H18F2N4O/c24-21(25)20-12-19(16-7-2-1-3-8-16)27-22-18(13-26-29(20)22)23(30)28-11-10-15-6-4-5-9-17(15)14-28/h1-9,12-13,21H,10-11,14H2
Stored Murcko scaffold
n1cc([CH]N2Cc3ccccc3CC2)c4nc(ccn14)-c5ccccc5

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
50.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
404.413 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.281
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 · 24786993