Molecule card · MolClass #47281

22411785

22411785: 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: 22411785Mitochondrial Fusion · compound_name
MolClass ID: 47281
InChIKey: RKWWFHVUYIASKT-UHFFFAOYSA-N
Canonical SMILES: CCOc1ccc(cc1)N3C(=O)C4C(NN(C(=O)c2ccc(C)cc2)C4(C3(=O)))c5ccccc5(F)
Standard InChI: InChI=1S/C27H24FN3O4/c1-3-35-19-14-12-18(13-15-19)30-26(33)22-23(20-6-4-5-7-21(20)28)29-31(24(22)27(30)34)25(32)17-10-8-16(2)9-11-17/h4-15,22-24,29H,3H2,1-2H3
Stored Murcko scaffold: c1ccc(cc1)[CH]N2NC(c3ccccc3)C4[CH]N([CH]C24)c5ccccc5

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.

22411787#44782
22411596#46111

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.95 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 473.497 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.408; 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 · 22411785