Molecule card · MolClass #50994

17412415

17412415: 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: 17412415Mitochondrial Fusion · compound_name
MolClass ID: 50994
InChIKey: URBMKPBTNIPICZ-ZVBGSRNCSA-N
Canonical SMILES: CC(=NN=C(N)SC2CC(=O)N(c1ccc(c(c1)Cl)Cl)C2(=O))c3cccs3
Standard InChI: InChI=1S/C17H14Cl2N4O2S2/c1-9(13-3-2-6-26-13)21-22-17(20)27-14-8-15(24)23(16(14)25)10-4-5-11(18)12(19)7-10/h2-7,14H,8H2,1H3,(H2,20,22)/b21-9+
Stored Murcko scaffold: N(N=Cc1sccc1)=CSC2[CH]N([CH]C2)c3ccccc3

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.

1947406#17453
17412308#50991
17412484#50993
17411587#50996

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 141.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 441.357 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.505; 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 · 17412415