Structure of molecule 42732

Molecule card · MolClass #42732

7973123

7973123: 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
7973123Mitochondrial Fusion · compound_name
MolClass ID
42732
InChIKey
YSGCOZBFQCLQTM-UHFFFAOYSA-N
Canonical SMILES
O=C(CN2C(=O)C1CC=C(CC1C2(=O))Cl)NCc3ccccc3
Standard InChI
InChI=1S/C17H17ClN2O3/c18-12-6-7-13-14(8-12)17(23)20(16(13)22)10-15(21)19-9-11-4-2-1-3-5-11/h1-6,13-14H,7-10H2,(H,19,21)
Stored Murcko scaffold
c1ccc(cc1)CN[CH]CN2[CH]C3CC=CCC3[CH]2

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
66.48 Ų
CDK 2.12 · 2026-08-19
Molecular weight
332.782 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.747
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 7973123