Molecule card · MolClass #43875

17510880

17510880: 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: 17510880Mitochondrial Fusion · compound_name
MolClass ID: 43875
InChIKey: IUUGMYLEEHGSQI-UHFFFAOYSA-N
Canonical SMILES: CCc1cccc(c1)NC(=O)NC(=O)Cn2nnc(C(=O)OC)c2(C(=O)OC)
Standard InChI: InChI=1S/C17H19N5O6/c1-4-10-6-5-7-11(8-10)18-17(26)19-12(23)9-22-14(16(25)28-3)13(20-21-22)15(24)27-2/h5-8H,4,9H2,1-3H3,(H2,18,19,23,26)
Stored Murcko scaffold: n1nn(cc1)C[CH]N[CH]Nc2ccccc2

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.

17510767#41705
17511141#43081
17510924#43801
24813342#44729
24812774#46549

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 389.363 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.016; 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 · 17510880