Molecule card · MolClass #37141

17408691

17408691: 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: 17408691Mitochondrial Fusion · compound_name
MolClass ID: 37141
InChIKey: NWAXQIGOONAAQX-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)C3=C(OC(N)=C(C#N)C23(C(=O)Nc1ccccc12))N(C)C4(=O)
Standard InChI: InChI=1S/C17H13N5O4/c1-21-13(23)11-14(22(2)16(21)25)26-12(19)9(7-18)17(11)8-5-3-4-6-10(8)20-15(17)24/h3-6H,19H2,1-2H3,(H,20,24)
Stored Murcko scaffold: n1cnc2OC=CC3([CH]Nc4ccccc43)c2c1

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.

24787963#26245
22400520#28638

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 351.317 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.097; 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 · 17408691