Molecule card · MolClass #45768

4264971

4264971: 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: 4264971Mitochondrial Fusion · compound_name
MolClass ID: 45768
InChIKey: DJEKBHPIXFUTHY-UHFFFAOYSA-N
Canonical SMILES: CCN2C(C)=C(C(C)=O)C(NCc1ccccc1)=NC2=S
Standard InChI: InChI=1S/C16H19N3OS/c1-4-19-11(2)14(12(3)20)15(18-16(19)21)17-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,17,18,21)
Stored Murcko scaffold: n1cnc(cc1)NCc2ccccc2

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.

1049607#16601
49647764#33699
4262246#38897
24811312#47817

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 301.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.948; 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 · 4264971