Structure of molecule 43120

Molecule card · MolClass #43120

4245400

4245400: 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
4245400Mitochondrial Fusion · compound_name
MolClass ID
43120
InChIKey
OBIUHZQJIPUZAR-UHFFFAOYSA-N
Canonical SMILES
O=C(CN3C=Nc2c(nnn2(Cc1ccc(cc1)Cl))C3(=O))OCc4ccccc4
Standard InChI
InChI=1S/C20H16ClN5O3/c21-16-8-6-14(7-9-16)10-26-19-18(23-24-26)20(28)25(13-22-19)11-17(27)29-12-15-4-2-1-3-5-15/h1-9,13H,10-12H2
Stored Murcko scaffold
n1nn(c2N=CN([CH]c12)C[CH]OCc3ccccc3)Cc4ccccc4

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
89.68 Ų
CDK 2.12 · 2026-08-19
Molecular weight
409.826 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.049
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 · 4245400