Molecule card · MolClass #36333

861692

861692: 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: 861692Mitochondrial Fusion · compound_name
MolClass ID: 36333
InChIKey: QSGJJTJUICNLOE-UHFFFAOYSA-N
Canonical SMILES: Cc4nnc5N(c1ccc(cc1)Cl)C(=O)c3c2CCN(C)Cc2sc3n45
Standard InChI: InChI=1S/C18H16ClN5OS/c1-10-20-21-18-23(10)17-15(13-7-8-22(2)9-14(13)26-17)16(25)24(18)12-5-3-11(19)4-6-12/h3-6H,7-9H2,1-2H3
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.

17401772#36801
861020#36806
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: 385.872 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.574; 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 · 861692