Structure of molecule 46783

Molecule card · MolClass #46783

17402135

17402135: 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
17402135Mitochondrial Fusion · compound_name
MolClass ID
46783
InChIKey
CRXUCUSHMRJHLJ-BMLIUANNSA-N
Canonical SMILES
CN(C(=O)Nc1ccc(cc1Cl)Cl)C3C(CO)COc2ccc(cc23)Br
Standard InChI
InChI=1S/C18H17BrCl2N2O3/c1-23(18(25)22-15-4-3-12(20)7-14(15)21)17-10(8-24)9-26-16-5-2-11(19)6-13(16)17/h2-7,10,17,24H,8-9H2,1H3,(H,22,25)/t10-,17-/m1/s1
Stored Murcko scaffold
[N]([CH]Nc1ccccc1)C2c3ccccc3OCC2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
61.8 Ų
CDK 2.12 · 2026-08-19
Molecular weight
460.149 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.141
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 · 17402135