Molecule card · MolClass #51180

17403596

17403596: 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: 17403596Mitochondrial Fusion · compound_name
MolClass ID: 51180
InChIKey: VRAVGONSKLKQHA-UHFFFAOYSA-N
Canonical SMILES: Cc4cccc(C)c4(OCC(O)Cn2c3ccccc3(c1ccccc12))
Standard InChI: InChI=1S/C23H23NO2/c1-16-8-7-9-17(2)23(16)26-15-18(25)14-24-21-12-5-3-10-19(21)20-11-4-6-13-22(20)24/h3-13,18,25H,14-15H2,1-2H3
Stored Murcko scaffold: O(c1ccccc1)CCCn2c3ccccc3c4ccccc42

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.

17508030#50587
17412678#50983

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 34.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.342; 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 · 17403596