Molecule card · MolClass #39827

14734030

14734030: 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: 14734030Mitochondrial Fusion · compound_name
MolClass ID: 39827
InChIKey: TTXFRXHXLOPRKT-PGGKNCGUSA-N
Canonical SMILES: O=C5C6C1C=CC(C2CC12)C6(C(=O)N5(N=Cc3ccc(o3)c4ccc(F)cc4[N+](=O)[O-]))
Standard InChI: InChI=1S/C22H16FN3O5/c23-10-1-3-14(17(7-10)26(29)30)18-6-2-11(31-18)9-24-25-21(27)19-12-4-5-13(16-8-15(12)16)20(19)22(25)28/h1-7,9,12-13,15-16,19-20H,8H2/b24-9+
Stored Murcko scaffold: N(=Cc1oc(cc1)-c2ccccc2)N3[CH]C4C([CH]3)C5C=CC4C6CC56

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.

14732467#39826
22404124#40527

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.379 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.84; 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 · 14734030