Structure of molecule 42608

Molecule card · MolClass #42608

24826975

24826975: 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
24826975Mitochondrial Fusion · compound_name
MolClass ID
42608
InChIKey
UDWHMJVCHLYPQP-UHFFFAOYSA-N
Canonical SMILES
Cc2cc(NC(=O)c1ccc(cc1Cl)Cl)n(CCC#N)n2
Standard InChI
InChI=1S/C14H12Cl2N4O/c1-9-7-13(20(19-9)6-2-5-17)18-14(21)11-4-3-10(15)8-12(11)16/h3-4,7-8H,2,6H2,1H3,(H,18,21)
Stored Murcko scaffold
n1ccc([nH]1)N[CH]c2ccccc2

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
4
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
70.71 Ų
CDK 2.12 · 2026-08-19
Molecular weight
323.178 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.136
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 · 24826975