Molecule card · MolClass #47576

14744596

14744596: 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: 14744596Mitochondrial Fusion · compound_name
MolClass ID: 47576
InChIKey: UTCGUCFDDFCNOK-UYRXBGFRSA-N
Canonical SMILES: COc2cc(ccc2(NC=C1C(C)=C(C#N)C(=O)N(C)C1(=O)))S(=O)(=O)Nc3ccc(C)cc3
Standard InChI: InChI=1S/C23H22N4O5S/c1-14-5-7-16(8-6-14)26-33(30,31)17-9-10-20(21(11-17)32-4)25-13-19-15(2)18(12-24)22(28)27(3)23(19)29/h5-11,13,25-26H,1-4H3/b19-13-
Stored Murcko scaffold: [N]1[CH]C=CC([CH]1)=CNc2ccc(SNc3ccccc3)cc2

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 466.512 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.258; 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 · 14744596