Molecule card · MolClass #39346

4249878

4249878: 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: 4249878Mitochondrial Fusion · compound_name
MolClass ID: 39346
InChIKey: ODPBCAIKPUCULZ-UHFFFAOYSA-N
Canonical SMILES: C=CCNC(=O)c1c2CCCCc2(cs1)
Standard InChI: InChI=1S/C12H15NOS/c1-2-7-13-12(14)11-10-6-4-3-5-9(10)8-15-11/h2,8H,1,3-7H2,(H,13,14)
Stored Murcko scaffold: s1cc2c(c1)CCCC2

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.

CSc1sc(C#N)c2CCCC(O)c12#154590
CCOC(=O)c1sc(c2C(O)CCCc12)S(C)(=O)=O#154591

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; 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: 57.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 221.32 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.546; 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 · 4249878