Molecule card · MolClass #44529

17516362

17516362: 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: 17516362Mitochondrial Fusion · compound_name
MolClass ID: 44529
InChIKey: AECDMGQTJIORMB-ULJHMMPZSA-N
Canonical SMILES: CC(C)Oc1ccc(cc1)C5=NC(=Cc3c(C)nn(c2ccccc2)c3N4CCCC4)C(=O)O5
Standard InChI: InChI=1S/C27H28N4O3/c1-18(2)33-22-13-11-20(12-14-22)25-28-24(27(32)34-25)17-23-19(3)29-31(21-9-5-4-6-10-21)26(23)30-15-7-8-16-30/h4-6,9-14,17-18H,7-8,15-16H2,1-3H3/b24-17-
Stored Murcko scaffold: n1cc(C=C2N=C(O[CH]2)c3ccccc3)c(n1-c4ccccc4)N5CCCC5

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.

22401133#40341
22401132#41225

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 456.537 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.143; 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 · 17516362