Molecule card · MolClass #36248

17402096

17402096: 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: 17402096Mitochondrial Fusion · compound_name
MolClass ID: 36248
InChIKey: VTKZBOPDWANHDV-UHFFFAOYSA-N
Canonical SMILES: CCCNC(=O)C(C)N3c1ccccc1C2=NC(=O)C=C(C)N23
Standard InChI: InChI=1S/C17H20N4O2/c1-4-9-18-17(23)12(3)21-14-8-6-5-7-13(14)16-19-15(22)10-11(2)20(16)21/h5-8,10,12H,4,9H2,1-3H3,(H,18,23)
Stored Murcko scaffold: N=1[CH]C=CN2Nc3ccccc3C12

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.

1985034#15172
17402094#28896

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.01 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 312.367 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.918; 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 · 17402096