Structure of molecule 47414

Molecule card · MolClass #47414

24810899

24810899: 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
24810899Mitochondrial Fusion · compound_name
MolClass ID
47414
InChIKey
WEHQHSLROFNZDZ-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N3C(=O)C(=CC=2C(=O)CC(C)(C)CC=23)C(=O)NNc4ccccc4(C)
Standard InChI
InChI=1S/C26H27N3O4/c1-16-7-5-6-8-21(16)27-28-24(31)20-13-19-22(14-26(2,3)15-23(19)30)29(25(20)32)17-9-11-18(33-4)12-10-17/h5-13,27H,14-15H2,1-4H3,(H,28,31)
Stored Murcko scaffold
c1ccc(cc1)NN[CH]C2=CC=3[CH]CCCC3N([CH]2)c4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
87.74 Ų
CDK 2.12 · 2026-08-19
Molecular weight
445.511 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.383
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 · 24810899