Molecule card · MolClass #47699

22402002

22402002: 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: 22402002Mitochondrial Fusion · compound_name
MolClass ID: 47699
InChIKey: VXCRWFCJIOIFRG-UHFFFAOYSA-N
Canonical SMILES: COCCn3c(nc2c3(C(=O)NC(=O)N2(Cc1ccccc1)))c4cccc(c4)[N+](=O)[O-]
Standard InChI: InChI=1S/C21H19N5O5/c1-31-11-10-24-17-19(22-18(24)15-8-5-9-16(12-15)26(29)30)25(21(28)23-20(17)27)13-14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,23,27,28)
Stored Murcko scaffold: n1c([nH]c2[CH]N[CH]N(c12)Cc3ccccc3)-c4ccccc4

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.

49675519#34357
24837650#43262
17516921#46353

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 421.407 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 22402002