Molecule card · MolClass #36708

24781482

24781482: 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: 24781482Mitochondrial Fusion · compound_name
MolClass ID: 36708
InChIKey: VCVMSXPINPKAGZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)CN2C(=O)C(=C([O-])c1ccccc12)[n+]3ccccc3
Standard InChI: InChI=1S/C18H18N2O2/c1-13(2)12-20-15-9-5-4-8-14(15)17(21)16(18(20)22)19-10-6-3-7-11-19/h3-11,13H,12H2,1-2H3
Stored Murcko scaffold: n1cc(cc2ccccc12)-[n+]3ccccc3

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.

26661450#26436
14729350#32002
14732144#35957
4250854#39260

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.25 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 294.348 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.403; 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 · 24781482