Structure of molecule 39867

Molecule card · MolClass #39867

22412252

22412252: 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
22412252Mitochondrial Fusion · compound_name
MolClass ID
39867
InChIKey
VJSQZSFNIPMTTB-UHFFFAOYSA-N
Canonical SMILES
CC(C)(C)NC(=O)C12(CCC(C1Br)(C(Br)Br)C2(C)(C))
Standard InChI
InChI=1S/C14H22Br3NO/c1-11(2,3)18-10(19)14-7-6-13(8(14)15,9(16)17)12(14,4)5/h8-9H,6-7H2,1-5H3,(H,18,19)
Stored Murcko scaffold
C1CC2CC1C2

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
29.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
460.042 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.296
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 · 22412252