Structure of molecule 46697

Molecule card · MolClass #46697

24795667

24795667: 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
24795667Mitochondrial Fusion · compound_name
MolClass ID
46697
InChIKey
CJUOJWOTOIMYME-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)N2CCN(CC2)C=4N=C3C=CC(C)=CN3C(=O)C=4(C=O)
Standard InChI
InChI=1S/C21H22N4O3/c1-15-3-8-19-22-20(18(14-26)21(27)25(19)13-15)24-11-9-23(10-12-24)16-4-6-17(28-2)7-5-16/h3-8,13-14H,9-12H2,1-2H3
Stored Murcko scaffold
N1=C2C=CC=CN2[CH]C=C1N3CCN(c4ccccc4)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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
65.45 Ų
CDK 2.12 · 2026-08-19
Molecular weight
378.425 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.038
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 · 24795667