Molecule card · MolClass #36806

861020

861020: 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: 861020Mitochondrial Fusion · compound_name
MolClass ID: 36806
InChIKey: JMILKPDGKMDLOG-UHFFFAOYSA-N
Canonical SMILES: CN1CCc5c(C1)sc4c5(C(=O)N(c2ccc(cc2)Cl)c3nncn34)
Standard InChI: InChI=1S/C17H14ClN5OS/c1-21-7-6-12-13(8-21)25-16-14(12)15(24)23(17-20-19-9-22(16)17)11-4-2-10(18)3-5-11/h2-5,9H,6-8H2,1H3
Stored Murcko scaffold: n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCNC4

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.

861692#36333
17401772#36801
863281#36937

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.5 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.846 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.723; 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 · 861020