Molecule card · MolClass #43183

24800341

24800341: 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: 24800341Mitochondrial Fusion · compound_name
MolClass ID: 43183
InChIKey: FRTMQADDLCBIKF-UHFFFAOYSA-N
Canonical SMILES: COc4ccc(CN3CCNC(=O)C3(CC(=O)NC1Cc2ccccc2(C1)))c(c4)OC
Standard InChI: InChI=1S/C24H29N3O4/c1-30-20-8-7-18(22(13-20)31-2)15-27-10-9-25-24(29)21(27)14-23(28)26-19-11-16-5-3-4-6-17(16)12-19/h3-8,13,19,21H,9-12,14-15H2,1-2H3,(H,25,29)(H,26,28)
Stored Murcko scaffold: c1ccc(cc1)CN2CCN[CH]C2C[CH]NC3Cc4ccccc4C3

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.

24799557#43110
24800244#44898

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.506 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.749; 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 · 24800341