Molecule card · MolClass #46822

24803698

24803698: 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: 24803698Mitochondrial Fusion · compound_name
MolClass ID: 46822
InChIKey: AXZMYXVZGXLQOY-KPKJPENVSA-N
Canonical SMILES: COc3cc(C=C2C(=O)NN(c1ccccc1)C2(=O))cc(c3(O))[N+](=O)[O-]
Standard InChI: InChI=1S/C17H13N3O6/c1-26-14-9-10(8-13(15(14)21)20(24)25)7-12-16(22)18-19(17(12)23)11-5-3-2-4-6-11/h2-9,21H,1H3,(H,18,22)/b12-7+
Stored Murcko scaffold: c1ccc(cc1)C=C2[CH]NN([CH]2)c3ccccc3

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.

1950334#16743
1923886#17116
ZINC03002579#23567
2082-0084#24630
49645156#30266
24803505#30375
24821779#48583
24786856#48590
COC(=O)c1ccc(cc1)N1NC(=O)C(=Cc2ccc(OCC(O)=O)c(OC)c2)C1=O#151294
CC(C)c1ccc(cc1)C=C1C(=O)NN(c2ccccc2)C1=O#153491

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: 122.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 355.302 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.07; 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 · 24803698