Molecule card · MolClass #44951

24796476

24796476: 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: 24796476Mitochondrial Fusion · compound_name
MolClass ID: 44951
InChIKey: AIPRPVPORLDDEX-GXHLCREISA-N
Canonical SMILES: COc3cccc(C=NNC(=O)c2ccc(Cn1cc(c(n1)[N+](=O)[O-])Br)o2)c3(O)
Standard InChI: InChI=1S/C17H14BrN5O6/c1-28-13-4-2-3-10(15(13)24)7-19-20-17(25)14-6-5-11(29-14)8-22-9-12(18)16(21-22)23(26)27/h2-7,9,24H,8H2,1H3,(H,20,25)/b19-7-
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2oc(cc2)Cn3nccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.02 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.227 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.2; 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 · 24796476