Molecule card · MolClass #51663

14732730

14732730: 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: 14732730Mitochondrial Fusion · compound_name
MolClass ID: 51663
InChIKey: JJOQQBQTIHXEGO-UHFFFAOYSA-N
Canonical SMILES: Cc4onc(c1ccccc1Cl)c4(C(=O)Nc3nnc(c2ccc(cc2Cl)Cl)s3)
Standard InChI: InChI=1S/C19H11Cl3N4O2S/c1-9-15(16(26-28-9)11-4-2-3-5-13(11)21)17(27)23-19-25-24-18(29-19)12-7-6-10(20)8-14(12)22/h2-8H,1H3,(H,23,25,27)
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.

14740255#51486
14740252#51489

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: 465.742 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.817; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 14732730