Molecule card · MolClass #50997

17412331

17412331: 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: 17412331Mitochondrial Fusion · compound_name
MolClass ID: 50997
InChIKey: JIWPBHDLXKHUIY-UHFFFAOYSA-N
Canonical SMILES: O=C(c1cccs1)N3N=C(CC3(c2ccccc2))c4ccccc4
Standard InChI: InChI=1S/C20H16N2OS/c23-20(19-12-7-13-24-19)22-18(16-10-5-2-6-11-16)14-17(21-22)15-8-3-1-4-9-15/h1-13,18H,14H2
Stored Murcko scaffold: N1=C(c2ccccc2)CC(c3ccccc3)N1[CH]c4sccc4

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.

24792821#49548
24784709#49719
17415475#50869

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 60.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 332.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.564; 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 · 17412331