Molecule card · MolClass #42913

4248525

4248525: 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: 4248525Mitochondrial Fusion · compound_name
MolClass ID: 42913
InChIKey: OSJCPZAKZHSNDS-UHFFFAOYSA-N
Canonical SMILES: Nc1cc(nn1S(=O)(=O)c2ccccc2)OC(=O)c3ccccc3Br
Standard InChI: InChI=1S/C16H12BrN3O4S/c17-13-9-5-4-8-12(13)16(21)24-15-10-14(18)20(19-15)25(22,23)11-6-2-1-3-7-11/h1-10H,18H2
Stored Murcko scaffold: n1c(O[CH]c2ccccc2)ccn1Sc3ccccc3

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.

49715416#32427
4241916#44909
4250517#45115
852843#46864

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 112.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 422.254 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.802; 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 · 4248525