Structure of molecule 43546

Molecule card · MolClass #43546

7965580

7965580: 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
7965580Mitochondrial Fusion · compound_name
MolClass ID
43546
InChIKey
FNEVJRJRLFRQQW-LKUDQCMESA-N
Canonical SMILES
CCOc4ccccc4(NC(=O)C1CCC(CC1)CN=C2C(=O)C(O)=C2N3CCOCC3)
Standard InChI
InChI=1S/C24H31N3O5/c1-2-32-19-6-4-3-5-18(19)26-24(30)17-9-7-16(8-10-17)15-25-20-21(23(29)22(20)28)27-11-13-31-14-12-27/h3-6,16-17,29H,2,7-15H2,1H3,(H,26,30)/b25-20+
Stored Murcko scaffold
N(=C1[CH]C=C1N2CCOCC2)CC3CCC([CH]Nc4ccccc4)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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
100.46 Ų
CDK 2.12 · 2026-08-19
Molecular weight
441.521 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.868
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 · 7965580