Molecule card · MolClass #44751

4247863

4247863: 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: 4247863Mitochondrial Fusion · compound_name
MolClass ID: 44751
InChIKey: QDBFRVXKDKRNBP-UHFFFAOYSA-N
Canonical SMILES: O=C2C=C(NC(=O)N2(Cc1ccc(F)cc1))N3CCc4ccccc4(C3)
Standard InChI: InChI=1S/C20H18FN3O2/c21-17-7-5-14(6-8-17)12-24-19(25)11-18(22-20(24)26)23-10-9-15-3-1-2-4-16(15)13-23/h1-8,11H,9-10,12-13H2,(H,22,26)
Stored Murcko scaffold: c1ccc(cc1)CN2[CH]C=C(N[CH]2)N3Cc4ccccc4CC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 52.65 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.515; 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 · 4247863