Structure of molecule 40031

Molecule card · MolClass #40031

24809175

24809175: 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
24809175Mitochondrial Fusion · compound_name
MolClass ID
40031
InChIKey
HIHYKKFLYRHNEH-UHFFFAOYSA-N
Canonical SMILES
COc1ccc(cc1)C(=O)C[n+]2ccc4c(c2)nnn4(c3ccccc3)
Standard InChI
InChI=1S/C20H17N4O2/c1-26-17-9-7-15(8-10-17)20(25)14-23-12-11-19-18(13-23)21-22-24(19)16-5-3-2-4-6-16/h2-13H,14H2,1H3/q+1
Stored Murcko scaffold
n1nn(-c2ccccc2)c3cc[n+](cc13)C[CH]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
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
60.89 Ų
CDK 2.12 · 2026-08-19
Molecular weight
345.375 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.054
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 · 24809175