Molecule card · MolClass #48439

847374

847374: 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: 847374Mitochondrial Fusion · compound_name
MolClass ID: 48439
InChIKey: LEGPEBKOBIHWOJ-UHFFFAOYSA-N
Canonical SMILES: CCCC4(NC(c1ccc(cc1)N(C)C)C3C(=O)N(c2ccc(cc2)OCC)C(=O)C34)(C(=O)OCC)
Standard InChI: InChI=1S/C28H35N3O5/c1-6-17-28(27(34)36-8-3)23-22(24(29-28)18-9-11-19(12-10-18)30(4)5)25(32)31(26(23)33)20-13-15-21(16-14-20)35-7-2/h9-16,22-24,29H,6-8,17H2,1-5H3
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C3CNC(c4ccccc4)C3[CH]2

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.

C202-0179#24807
8013-0283#24952
49643157#32907
7964704#39824
853338#40565
24780560#40741
14726603#43569
7965886#44317
24789363#44639
850812#44780
846216#46147

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 493.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.508; 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 · 847374