Molecule card · MolClass #44061

24787842

24787842: 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: 24787842Mitochondrial Fusion · compound_name
MolClass ID: 44061
InChIKey: MSZPPSBUTQLNNA-UHFFFAOYSA-N
Canonical SMILES: O=C(CC1Nc3cccc2cccc(NC1(=O))c23)Nc4ccc(F)cc4
Standard InChI: InChI=1S/C20H16FN3O2/c21-13-7-9-14(10-8-13)22-18(25)11-17-20(26)24-16-6-2-4-12-3-1-5-15(23-17)19(12)16/h1-10,17,23H,11H2,(H,22,25)(H,24,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CC2[CH]Nc3cccc4cccc(N2)c43

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.

17506731#42813
17415927#44497
24787546#45001
24784866#46722
17407100#48058

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 70.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.359 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.668; 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 · 24787842