Molecule card · MolClass #43116

17509338

17509338: 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: 17509338Mitochondrial Fusion · compound_name
MolClass ID: 43116
InChIKey: GAGVQHJYTIYDQP-UHFFFAOYSA-N
Canonical SMILES: COc2cc3C(=O)N4CCCCC4(C(C(=O)N(C)C1CCCCC1)c3(cc2(OC)))
Standard InChI: InChI=1S/C23H32N2O4/c1-24(15-9-5-4-6-10-15)23(27)21-16-13-19(28-2)20(29-3)14-17(16)22(26)25-12-8-7-11-18(21)25/h13-15,18,21H,4-12H2,1-3H3
Stored Murcko scaffold: [N]([CH]C1c2ccccc2[CH]N3CCCCC31)C4CCCCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 59.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.8; 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 · 17509338