Structure of molecule 41229

Molecule card · MolClass #41229

24809731

24809731: 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
24809731Mitochondrial Fusion · compound_name
MolClass ID
41229
InChIKey
SGGUTOYRQMWQNK-UHFFFAOYSA-N
Canonical SMILES
CC=4N=C1CCCC(O)=C1C(C2=COc3ccccc3(C2(=O)))C=4C(=O)OC5CCCC5
Standard InChI
InChI=1S/C25H25NO5/c1-14-21(25(29)31-15-7-2-3-8-15)22(23-18(26-14)10-6-11-19(23)27)17-13-30-20-12-5-4-9-16(20)24(17)28/h4-5,9,12-13,15,22,27H,2-3,6-8,10-11H2,1H3
Stored Murcko scaffold
N=1C=C([CH]OC2CCCC2)C(C3=COc4ccccc4[CH]3)C5=CCCCC15

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
4
CDK 2.12 · 2026-08-19
Topological polar surface area
85.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
419.471 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.839
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 · 24809731