Molecule card · MolClass #42991

24811475

24811475: 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: 24811475Mitochondrial Fusion · compound_name
MolClass ID: 42991
InChIKey: LHXLFGRAXWJNHQ-UHFFFAOYSA-N
Canonical SMILES: Cn2c(Cn1cnc(n1)[N+](=O)[O-])nnc2SCC(=O)Nc3ccc(cc3)Br
Standard InChI: InChI=1S/C14H13BrN8O3S/c1-21-11(6-22-8-16-13(20-22)23(25)26)18-19-14(21)27-7-12(24)17-10-4-2-9(15)3-5-10/h2-5,8H,6-7H2,1H3,(H,17,24)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]Nc2ccccc2)Cn3ncnc3

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.

No other molecules currently have this stored scaffold.

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 158.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 453.275 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.189; 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 · 24811475