Structure of molecule 44830

Molecule card · MolClass #44830

7966728

7966728: 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
7966728Mitochondrial Fusion · compound_name
MolClass ID
44830
InChIKey
IDEQICXOOXTKTQ-UHFFFAOYSA-N
Canonical SMILES
COc4cc5CCN(C(=O)Cn3ncc2COc1ccccc1c23)C(C)c5(cc4(OC))
Standard InChI
InChI=1S/C24H25N3O4/c1-15-19-11-22(30-3)21(29-2)10-16(19)8-9-26(15)23(28)13-27-24-17(12-25-27)14-31-20-7-5-4-6-18(20)24/h4-7,10-12,15H,8-9,13-14H2,1-3H3
Stored Murcko scaffold
n1cc2c(-c3ccccc3OC2)n1C[CH]N4Cc5ccccc5CC4

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
65.82 Ų
CDK 2.12 · 2026-08-19
Molecular weight
419.474 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.188
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 · 7966728