Molecule card · MolClass #50383

17515047

17515047: 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: 17515047Mitochondrial Fusion · compound_name
MolClass ID: 50383
InChIKey: KTVAKSMVFJXZGO-UHFFFAOYSA-N
Canonical SMILES: COCCNC(=O)c1cccc(c1)Nc3nc2ccc(cc2c(n3)c4ccccc4)Cl
Standard InChI: InChI=1S/C24H21ClN4O2/c1-31-13-12-26-23(30)17-8-5-9-19(14-17)27-24-28-21-11-10-18(25)15-20(21)22(29-24)16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3,(H,26,30)(H,27,28,29)
Stored Murcko scaffold: n1c(nc(-c2ccccc2)c3ccccc13)Nc4ccccc4

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.

3740-0038#24688
17515094#50386
17409332#51092

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 76.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.903 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.89; 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 · 17515047