Molecule card · MolClass #40430

14745152

14745152: 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: 14745152Mitochondrial Fusion · compound_name
MolClass ID: 40430
InChIKey: DPEBERJKOZUHJO-UHFFFAOYSA-N
Canonical SMILES: Cn3c4ccccc4(nc3(C2=C(N)N(c1ccccc1)C(=S)S2))
Standard InChI: InChI=1S/C17H14N4S2/c1-20-13-10-6-5-9-12(13)19-16(20)14-15(18)21(17(22)23-14)11-7-3-2-4-8-11/h2-10H,18H2,1H3
Stored Murcko scaffold: n1c2ccccc2[nH]c1C=3S[CH]N(C3)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.

4256340#41520
14736701#42836

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 338.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.811; 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 · 14745152