Molecule card · MolClass #42087

17401191

17401191: 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: 17401191Mitochondrial Fusion · compound_name
MolClass ID: 42087
InChIKey: WBOILOFIBGGYFC-MVTUOISNSA-N
Canonical SMILES: CCN2C(=O)C(=CC=C1N(C)CCS1)SC2=S
Standard InChI: InChI=1S/C11H14N2OS3/c1-3-13-10(14)8(17-11(13)15)4-5-9-12(2)6-7-16-9/h4-5H,3,6-7H2,1-2H3/b8-4-,9-5+
Stored Murcko scaffold: [N]1[CH]SC([CH]1)=CC=C2SCCN2

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.

17507047#40516
24809625#42339

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: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 106.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 286.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.737; 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 · 17401191