Molecule card · MolClass #52135

4252361

4252361: 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: 4252361Mitochondrial Fusion · compound_name
MolClass ID: 52135
InChIKey: ZKWSJZNNQYFWQT-UHFFFAOYSA-N
Canonical SMILES: CCC(NS(=O)(=O)c1c(C)nc(O)nc1(O))C34(CC2CC(CC(C2)C3)C4)
Standard InChI: InChI=1S/C18H27N3O4S/c1-3-14(18-7-11-4-12(8-18)6-13(5-11)9-18)21-26(24,25)15-10(2)19-17(23)20-16(15)22/h11-14,21H,3-9H2,1-2H3,(H2,19,20,22,23)
Stored Murcko scaffold: n1cncc(SNCC23CC4CC(CC(C4)C2)C3)c1

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 381.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.326; 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 · 4252361