Molecule card · MolClass #48744

22404271

22404271: 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: 22404271Mitochondrial Fusion · compound_name
MolClass ID: 48744
InChIKey: RALBTYUFRQPFPB-UHFFFAOYSA-N
Canonical SMILES: CC(=O)Oc1ccc2C(=O)C(=COc2(c1))Oc3ccccc3[N+](=O)[O-]
Standard InChI: InChI=1S/C17H11NO7/c1-10(19)24-11-6-7-12-15(8-11)23-9-16(17(12)20)25-14-5-3-2-4-13(14)18(21)22/h2-9H,1H3
Stored Murcko scaffold: O1C=C(Oc2ccccc2)[CH]c3ccccc13

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.

1916218#12869
1345291#17974
5596-0073#24742
17506546#39402
14742470#40695
14742042#41703
17411548#41732
24792508#43684
862204#43864
7972912#44661
22416037#46808
4243313#47396
17513911#48107
BTB 14910#80362
JFD 02125#80487
CC(C)(C)c1ccc(OC2C(=O)c3ccc(OCC(O)=O)cc3OC=2C(F)(F)F)cc1#151104

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 104.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 341.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.162; 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 · 22404271