Molecule card · MolClass #44937

24814461

24814461: 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: 24814461Mitochondrial Fusion · compound_name
MolClass ID: 44937
InChIKey: XRRODVCIARZPEN-YERBQUFUSA-N
Canonical SMILES: Cc1cc(C)cc(c1)n4cccc4(C=C2C(=N)N3C(=NC2(=O))SN=C3S(C)(=O)=O)
Standard InChI: InChI=1S/C19H17N5O3S2/c1-11-7-12(2)9-14(8-11)23-6-4-5-13(23)10-15-16(20)24-18(21-17(15)25)28-22-19(24)29(3,26)27/h4-10,20H,1-3H3/b15-10-,20-16?
Stored Murcko scaffold: N=1SC2=N[CH]C(=Cc3cccn3-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.

24814464#27550
24814656#41790
17510812#46623
24814593#48145

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: 427.503 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.961; 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 · 24814461