Structure of molecule 49169

Molecule card · MolClass #49169

24819373

24819373: 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
24819373Mitochondrial Fusion · compound_name
MolClass ID
49169
InChIKey
QVPOIEPJIJMPNY-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)C1CCN(CC1)c3c(cnc2ccc(CC)cc23)C(=O)c4ccccc4
Standard InChI
InChI=1S/C26H28N2O3/c1-3-18-10-11-23-21(16-18)24(28-14-12-20(13-15-28)26(30)31-4-2)22(17-27-23)25(29)19-8-6-5-7-9-19/h5-11,16-17,20H,3-4,12-15H2,1-2H3
Stored Murcko scaffold
n1cc([CH]c2ccccc2)c(c3ccccc13)N4CCCCC4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
59.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
416.513 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.569
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 · 24819373