Molecule card · MolClass #36347

17401559

17401559: 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: 17401559Mitochondrial Fusion · compound_name
MolClass ID: 36347
InChIKey: DGBHQVQZJNSRNC-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C2CC(=O)NC3=C2c4nc(N)c(C#N)c(N)c4(C(=N)S3)
Standard InChI: InChI=1S/C20H18N6O3S/c1-28-11-4-3-8(5-12(11)29-2)9-6-13(27)25-20-14(9)17-15(19(24)30-20)16(22)10(7-21)18(23)26-17/h3-5,9,24H,6H2,1-2H3,(H,25,27)(H4,22,23,26)
Stored Murcko scaffold: n1cccc2[CH]SC=3N[CH]CC(c4ccccc4)C3c12

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.

14741974#25779
17401558#35818

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 185.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.437; 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 · 17401559