Structure of molecule 47029

Molecule card · MolClass #47029

17506374

17506374: 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
17506374Mitochondrial Fusion · compound_name
MolClass ID
47029
InChIKey
KVTCHDSYFPESLK-UHFFFAOYSA-N
Canonical SMILES
O=C(NN3C(=O)C4C1C=CC(C2CC12)C4(C3(=O)))c5cccc(c5)Cl
Standard InChI
InChI=1S/C18H15ClN2O3/c19-9-3-1-2-8(6-9)16(22)20-21-17(23)14-10-4-5-11(13-7-12(10)13)15(14)18(21)24/h1-6,10-15H,7H2,(H,20,22)
Stored Murcko scaffold
c1ccc(cc1)[CH]NN2[CH]C3C4C=CC(C3[CH]2)C5CC45

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
66.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
342.777 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.642
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 · 17506374