Molecule card · MolClass #42282

17411711

17411711: 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: 17411711Mitochondrial Fusion · compound_name
MolClass ID: 42282
InChIKey: LISUDWGNQOAYJR-UHFFFAOYSA-N
Canonical SMILES: CC(c2ccccc2(C(O)c1ccccc1))N(C)C
Standard InChI: InChI=1S/C17H21NO/c1-13(18(2)3)15-11-7-8-12-16(15)17(19)14-9-5-4-6-10-14/h4-13,17,19H,1-3H3
Stored Murcko scaffold: c1ccc(cc1)Cc2ccccc2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 23.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 255.355 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.063; 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 · 17411711