Molecule card · MolClass #48417

4258395

4258395: 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: 4258395Mitochondrial Fusion · compound_name
MolClass ID: 48417
InChIKey: XORLGSXZTUDSFL-UHFFFAOYSA-N
Canonical SMILES: CCC(C)Cn1c2ccccc2(nc1S(=O)(=O)O)
Standard InChI: InChI=1S/C12H16N2O3S/c1-3-9(2)8-14-11-7-5-4-6-10(11)13-12(14)18(15,16)17/h4-7,9H,3,8H2,1-2H3,(H,15,16,17)
Stored Murcko scaffold: n1c[nH]c2ccccc12

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 80.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 268.334 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.872; 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 · 4258395