Molecule card · MolClass #50977

17411503

17411503: 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: 17411503Mitochondrial Fusion · compound_name
MolClass ID: 50977
InChIKey: CYYZPJAXGZCLPS-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C6CN(C)C3(C(=O)Nc2ccccc23)C56(COc4ccccc4C5(=O))
Standard InChI: InChI=1S/C27H24N2O3/c1-17-11-13-18(14-12-17)21-15-29(2)27(20-8-4-5-9-22(20)28-25(27)31)26(21)16-32-23-10-6-3-7-19(23)24(26)30/h3-14,21H,15-16H2,1-2H3,(H,28,31)
Stored Murcko scaffold: O1c2ccccc2[CH]C3(C1)C(c4ccccc4)CNC53[CH]Nc6ccccc65

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.

17411269#27725
17411504#50969

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.492 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.282; 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 · 17411503