Molecule card · MolClass #39797

14740730

14740730: 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: 14740730Mitochondrial Fusion · compound_name
MolClass ID: 39797
InChIKey: XJBNAGZFOCCCHZ-MDZDMXLPSA-N
Canonical SMILES: COC(=O)C3=C(C)N=C1N(C(=O)C(C)S1)C3(C=Cc2ccccc2)
Standard InChI: InChI=1S/C18H18N2O3S/c1-11-15(17(22)23-3)14(10-9-13-7-5-4-6-8-13)20-16(21)12(2)24-18(20)19-11/h4-10,12,14H,1-3H3/b10-9+
Stored Murcko scaffold: N=1C=CC(C=Cc2ccccc2)N3[CH]CSC13

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.

860713#44545
860490#44996

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; 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: 84.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.414 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.025; 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 · 14740730