Structure of molecule 49138

Molecule card · MolClass #49138

24822277

24822277: 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
24822277Mitochondrial Fusion · compound_name
MolClass ID
49138
InChIKey
ZZBMANATOQPDDC-UHFFFAOYSA-N
Canonical SMILES
CCCC(=O)C=3C(=O)CCC(c1cccc(c1)Oc2ccccc2)C=3(O)
Standard InChI
InChI=1S/C22H22O4/c1-2-7-19(23)21-20(24)13-12-18(22(21)25)15-8-6-11-17(14-15)26-16-9-4-3-5-10-16/h3-6,8-11,14,18,25H,2,7,12-13H2,1H3
Stored Murcko scaffold
O(c1ccccc1)c2cccc(c2)C3C=C[CH]CC3

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
63.6 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.409 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.198
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 · 24822277