Structure of molecule 43019

Molecule card · MolClass #43019

14737094

14737094: 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
14737094Mitochondrial Fusion · compound_name
MolClass ID
43019
InChIKey
WTSUEUPXYJYEDM-UHFFFAOYSA-N
Canonical SMILES
CC(C)OCCOC(=O)C3=C(C)NC(=O)CC3(c1cc2OCOc2(cc1Br))
Standard InChI
InChI=1S/C19H22BrNO6/c1-10(2)24-4-5-25-19(23)18-11(3)21-17(22)7-13(18)12-6-15-16(8-14(12)20)27-9-26-15/h6,8,10,13H,4-5,7,9H2,1-3H3,(H,21,22)
Stored Murcko scaffold
O1c2ccc(cc2OC1)C3C=CN[CH]C3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
83.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
440.285 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.622
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 · 14737094