Molecule card · MolClass #44817

17512431

17512431: 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: 17512431Mitochondrial Fusion · compound_name
MolClass ID: 44817
InChIKey: MZVZMHPMTUOEQK-UHFFFAOYSA-N
Canonical SMILES: CC(C)N4C(=O)NC(=O)C3(Cc1cc(ccc1N(C)C3(c2ccccc2))[N+](=O)[O-])(C4(=O))
Standard InChI: InChI=1S/C22H22N4O5/c1-13(2)25-20(28)22(19(27)23-21(25)29)12-15-11-16(26(30)31)9-10-17(15)24(3)18(22)14-7-5-4-6-8-14/h4-11,13,18H,12H2,1-3H3,(H,23,27,29)
Stored Murcko scaffold: [N]1[CH]N[CH]C2([CH]1)Cc3ccccc3NC2c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.166; 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 · 17512431