Molecule card · MolClass #37645

17513288

17513288: 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: 17513288Mitochondrial Fusion · compound_name
MolClass ID: 37645
InChIKey: LRDGJFYCSKLUDP-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(c(C)c1)N4C5=NC(=O)NC(=O)C5(=Cc3c(C)nn(c2ccccc2)c34)
Standard InChI: InChI=1S/C23H19N5O2/c1-13-9-10-19(14(2)11-13)27-20-18(21(29)25-23(30)24-20)12-17-15(3)26-28(22(17)27)16-7-5-4-6-8-16/h4-12H,1-3H3,(H,25,29,30)
Stored Murcko scaffold: N=1[CH]N[CH]C2=Cc3cnn(-c4ccccc4)c3N(c5ccccc5)C12

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.

17513276#37656
17513555#37744

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.43 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.545; 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 · 17513288