Molecule card · MolClass #45626

24809931

24809931: 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: 24809931Mitochondrial Fusion · compound_name
MolClass ID: 45626
InChIKey: LOLCMVVLVVXJSJ-UHFFFAOYSA-N
Canonical SMILES: CC(=O)C2C(=O)C=C(CC2(c1ccccc1))c3cccs3
Standard InChI: InChI=1S/C18H16O2S/c1-12(19)18-15(13-6-3-2-4-7-13)10-14(11-16(18)20)17-8-5-9-21-17/h2-9,11,15,18H,10H2,1H3
Stored Murcko scaffold: s1cccc1C2=C[CH]CC(c3ccccc3)C2

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.

CCOC(=O)C1C(CC(=CC1=O)c1sccc1)c1ccc(OC)c(OC)c1Cl#154515

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 62.38 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 296.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.029; 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 · 24809931