Molecule card · MolClass #38198

17510011

17510011: 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: 17510011Mitochondrial Fusion · compound_name
MolClass ID: 38198
InChIKey: OORYLEOEHIAVSW-JZSRCMMISA-N
Canonical SMILES: CC(C)CSC3=NSC2=NC(=O)C(=Cc1cccs1)C(=N)N23
Standard InChI: InChI=1S/C14H14N4OS3/c1-8(2)7-21-14-17-22-13-16-12(19)10(11(15)18(13)14)6-9-4-3-5-20-9/h3-6,8,15H,7H2,1-2H3/b10-6-,15-11?
Stored Murcko scaffold: N=1SC2=N[CH]C(=Cc3sccc3)[CH]N2C1

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.

17510010#28298
17510032#38280

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 350.486 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.703; 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 · 17510011