Molecule card · MolClass #51486

14740255

14740255: 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: 14740255Mitochondrial Fusion · compound_name
MolClass ID: 51486
InChIKey: QGAURVOEYCGHIR-UHFFFAOYSA-N
Canonical SMILES: Cc4onc(c1ccccc1Cl)c4(C(=O)Nc3nnc(c2ccc(cc2)Br)s3)
Standard InChI: InChI=1S/C19H12BrClN4O2S/c1-10-15(16(25-27-10)13-4-2-3-5-14(13)21)17(26)22-19-24-23-18(28-19)11-6-8-12(20)9-7-11/h2-9H,1H3,(H,22,24,26)
Stored Murcko scaffold: n1nc(sc1N[CH]c2conc2-c3ccccc3)-c4ccccc4

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.

14740252#51489
14732730#51663

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 109.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 475.747 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.371; 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 · 14740255