Structure of molecule 42051

Molecule card · MolClass #42051

7978140

7978140: 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
7978140Mitochondrial Fusion · compound_name
MolClass ID
42051
InChIKey
NAMUXVGCWMQULM-UHFFFAOYSA-N
Canonical SMILES
COc4cc5CCN(C2CC(=O)N(c1ccccc1)C2(=O))C(c3ccccc3(O))c5(cc4(OC))
Standard InChI
InChI=1S/C27H26N2O5/c1-33-23-14-17-12-13-28(21-16-25(31)29(27(21)32)18-8-4-3-5-9-18)26(20(17)15-24(23)34-2)19-10-6-7-11-22(19)30/h3-11,14-15,21,26,30H,12-13,16H2,1-2H3
Stored Murcko scaffold
c1ccc(cc1)N2[CH]CC([CH]2)N3CCc4ccccc4C3c5ccccc5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
79.31 Ų
CDK 2.12 · 2026-08-19
Molecular weight
458.507 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.823
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 · 7978140