Molecule card · MolClass #47698

24823156

24823156: 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: 24823156Mitochondrial Fusion · compound_name
MolClass ID: 47698
InChIKey: KHSUBTNTNVFUTI-UHFFFAOYSA-N
Canonical SMILES: COc3ccc(cc3(NC(=O)CCNC(=O)CN2C=Cc1ccccc1C2(=O)))[N+](=O)[O-]
Standard InChI: InChI=1S/C21H20N4O6/c1-31-18-7-6-15(25(29)30)12-17(18)23-19(26)8-10-22-20(27)13-24-11-9-14-4-2-3-5-16(14)21(24)28/h2-7,9,11-12H,8,10,13H2,1H3,(H,22,27)(H,23,26)
Stored Murcko scaffold: c1ccc(cc1)N[CH]CCN[CH]CN2C=Cc3ccccc3[CH]2

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 130.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 424.408 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.572; 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 · 24823156