Molecule card · MolClass #44654

24814368

24814368: 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: 24814368Mitochondrial Fusion · compound_name
MolClass ID: 44654
InChIKey: WBJNBDZBXZNTJD-XCGHDDSDSA-N
Canonical SMILES: Cc3cc(C=C1C(=N)N2C(=NC1(=O))SN=C2S(C)(=O)=O)c(C)n3c4ccccc4(F)
Standard InChI: InChI=1S/C19H16FN5O3S2/c1-10-8-12(11(2)24(10)15-7-5-4-6-14(15)20)9-13-16(21)25-18(22-17(13)26)29-23-19(25)30(3,27)28/h4-9,21H,1-3H3/b13-9-,21-16?
Stored Murcko scaffold: N=1SC2=N[CH]C(=Cc3ccn(c3)-c4ccccc4)[CH]N2C1

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.

24814126#40574
24814080#43124
24814124#46345

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.63 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.493 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.625; 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 · 24814368