Molecule card · MolClass #40562

17512996

17512996: 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: 17512996Mitochondrial Fusion · compound_name
MolClass ID: 40562
InChIKey: RPGOXHQIGQMAPM-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c5c[n+](CC(=O)N4c2ccccc2Sc3ccccc34)c6CCCn56
Standard InChI: InChI=1S/C27H24N3OS/c1-19-12-14-20(15-13-19)23-17-28(26-11-6-16-29(23)26)18-27(31)30-21-7-2-4-9-24(21)32-25-10-5-3-8-22(25)30/h2-5,7-10,12-15,17H,6,11,16,18H2,1H3/q+1
Stored Murcko scaffold: S1c2ccccc2N([CH]C[n+]3cc(-c4ccccc4)n5c3CCC5)c6ccccc16

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.

17512998#34979
17513051#39832
17512995#40561
17514178#40589

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 54.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.566 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.101; 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 · 17512996