Structure of molecule 44518

Molecule card · MolClass #44518

24826591

24826591: 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
24826591Mitochondrial Fusion · compound_name
MolClass ID
44518
InChIKey
LPJOHGLVGBBLNU-UHFFFAOYSA-N
Canonical SMILES
CC3=C(N=C1C=C(C(=O)C(=C1)Br)Br)C(=O)N(c2ccccc2)N3(C)
Standard InChI
InChI=1S/C17H13Br2N3O2/c1-10-15(20-11-8-13(18)16(23)14(19)9-11)17(24)22(21(10)2)12-6-4-3-5-7-12/h3-9H,1-2H3
Stored Murcko scaffold
N(=C1C=C[CH]C=C1)C2=CNN([CH]2)c3ccccc3

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
52.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.112 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.56
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 · 24826591