Molecule card · MolClass #47750

24829457

24829457: 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: 24829457Mitochondrial Fusion · compound_name
MolClass ID: 47750
InChIKey: XXJGZQNURUEVGR-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(no1)NC(=O)COc2cccnc2[N+](=O)[O-]
Standard InChI: InChI=1S/C11H10N4O5/c1-7-5-9(14-20-7)13-10(16)6-19-8-3-2-4-12-11(8)15(17)18/h2-5H,6H2,1H3,(H,13,14,16)
Stored Murcko scaffold: n1cccc(OC[CH]Nc2nocc2)c1

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 278.221 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.326; 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 · 24829457