Molecule card · MolClass #48628

14742379

14742379: 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: 14742379Mitochondrial Fusion · compound_name
MolClass ID: 48628
InChIKey: PHFSXCSUCQEIDH-OBGWFSINSA-N
Canonical SMILES: CCOC(=O)C3=C(N)N4C(=O)C(=Cc1ccccc1)SC4(=C(C(=O)OCC)C3(c2ccccc2))
Standard InChI: InChI=1S/C26H24N2O5S/c1-3-32-25(30)20-19(17-13-9-6-10-14-17)21(26(31)33-4-2)24-28(22(20)27)23(29)18(34-24)15-16-11-7-5-8-12-16/h5-15,19H,3-4,27H2,1-2H3/b18-15+
Stored Murcko scaffold: S1C(=Cc2ccccc2)[CH]N3C=CC(C=C13)c4ccccc4

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.

2435-0108#24643
2435-0171#24644

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 124.23 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 476.546 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.531; 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 · 14742379