Structure of molecule 46708

Molecule card · MolClass #46708

24799402

24799402: 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
24799402Mitochondrial Fusion · compound_name
MolClass ID
46708
InChIKey
QLBFNXZVMSCELP-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(cc1)N2CCC(CC2)N4CCN(C3CCCCC3)C(CCO)C4
Standard InChI
InChI=1S/C24H39N3O/c1-20-7-9-21(10-8-20)25-14-11-22(12-15-25)26-16-17-27(24(19-26)13-18-28)23-5-3-2-4-6-23/h7-10,22-24,28H,2-6,11-19H2,1H3
Stored Murcko scaffold
c1ccc(cc1)N2CCC(N3CCN(CC3)C4CCCCC4)CC2

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
29.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.587 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.341
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 · 24799402