Molecule card · MolClass #37744

17513555

17513555: 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: 17513555Mitochondrial Fusion · compound_name
MolClass ID: 37744
InChIKey: XCTKZJZICGUBCJ-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)N4C5=NC(=O)NC(=O)C5(=Cc3c(C)nn(c2ccccc2)c34)
Standard InChI: InChI=1S/C22H17N5O2/c1-13-7-6-10-16(11-13)26-19-18(20(28)24-22(29)23-19)12-17-14(2)25-27(21(17)26)15-8-4-3-5-9-15/h3-12H,1-2H3,(H,24,28,29)
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.

17513288#37645
17513276#37656

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: 383.404 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.319; 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 · 17513555