Molecule card · MolClass #40463

24785414

24785414: 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: 24785414Mitochondrial Fusion · compound_name
MolClass ID: 40463
InChIKey: MQUZRWMMSRELST-UHFFFAOYSA-N
Canonical SMILES: CC(=O)NN2C(=O)c3ccccc3(NC2(c1ccc(o1)[N+](=O)[O-]))
Standard InChI: InChI=1S/C14H12N4O5/c1-8(19)16-17-13(11-6-7-12(23-11)18(21)22)15-10-5-3-2-4-9(10)14(17)20/h2-7,13,15H,1H3,(H,16,19)
Stored Murcko scaffold: [N]1[CH]c2ccccc2NC1c3occc3

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 316.269 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.775; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 24785414